2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane

C104H116Cl6F6N12O15S3 — CID 162047228

IUPAC2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane
SMILESC.C.CS(=O)(=O)N1CCC(Nc2cc(OCCC(=O)CCCOCCNC(=O)CCOc3cc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4n3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.NCCOCCN.O=C(O)CCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C67H68Cl4F3N7O9S2.C31H28Cl2F3N3O5S.C4H12N2O.2CH4/c1-91(84,85)80-31-24-53(25-32-80)76-60-41-63(78-58-22-12-47(39-56(58)60)65(43-4-14-49(68)15-5-43)44-6-16-50(69)17-7-44)89-36-28-55(82)3-2-35-88-38-30-75-62(83)29-37-90-64-42-61(77-54-26-33-81(34-27-54)92(86,87)67(72,73)74)57-40-48(13-23-59(57)79-64)66(45-8-18-51(70)19-9-45)46-10-20-52(71)21-11-46;32-22-6-1-19(2-7-22)30(20-3-8-23(33)9-4-20)21-5-10-26-25(17-21)27(18-28(38-26)44-16-13-29(40)41)37-24-11-14-39(15-12-24)45(42,43)31(34,35)36;5-1-3-7-4-2-6;;/h4-23,39-42,53-54,65-66H,2-3,24-38H2,1H3,(H,75,83)(H,76,78)(H,77,79);1-10,17-18,24,30H,11-16H2,(H,37,38)(H,40,41);1-6H2;2*1H4
InChIKeyYYBBSUMMISUIRG-UHFFFAOYSA-N
MW2197.05 g/mol
LogP21.53
Rot. Bonds41

About 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane

2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane (PubChem CID 162047228) has the molecular formula C104H116Cl6F6N12O15S3 and a molecular weight of 2197.05 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane
PubChem CID162047228
Molecular FormulaC104H116Cl6F6N12O15S3
Molecular Weight2197.05 g/mol
Exact Mass2192.59
IUPAC Name2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane
SMILESC.C.CS(=O)(=O)N1CCC(Nc2cc(OCCC(=O)CCCOCCNC(=O)CCOc3cc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4n3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.NCCOCCN.O=C(O)CCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C67H68Cl4F3N7O9S2.C31H28Cl2F3N3O5S.C4H12N2O.2CH4/c1-91(84,85)80-31-24-53(25-32-80)76-60-41-63(78-58-22-12-47(39-56(58)60)65(43-4-14-49(68)15-5-43)44-6-16-50(69)17-7-44)89-36-28-55(82)3-2-35-88-38-30-75-62(83)29-37-90-64-42-61(77-54-26-33-81(34-27-54)92(86,87)67(72,73)74)57-40-48(13-23-59(57)79-64)66(45-8-18-51(70)19-9-45)46-10-20-52(71)21-11-46;32-22-6-1-19(2-7-22)30(20-3-8-23(33)9-4-20)21-5-10-26-25(17-21)27(18-28(38-26)44-16-13-29(40)41)37-24-11-14-39(15-12-24)45(42,43)31(34,35)36;5-1-3-7-4-2-6;;/h4-23,39-42,53-54,65-66H,2-3,24-38H2,1H3,(H,75,83)(H,76,78)(H,77,79);1-10,17-18,24,30H,11-16H2,(H,37,38)(H,40,41);1-6H2;2*1H4
InChIKeyYYBBSUMMISUIRG-UHFFFAOYSA-N
XLogP21.53
TPSA368.56 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002197.05
LogP ≤ 521.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane with MolForge

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Related Compounds

6-[6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid
CID 118329995
2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide
CID 118329994
6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide
CID 126630126
6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide
CID 126630153
6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 139267924
6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 139267925
2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 139267926
[4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 139267927
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[2-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]propyl]propanamide
CID 139267930
Methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate
CID 124037235
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126630166
Methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate
CID 118329996

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane?
The IUPAC name of 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane (CID 162047228) is 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane.
What is the SMILES notation for 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane?
The canonical SMILES for 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane is C.C.CS(=O)(=O)N1CCC(Nc2cc(OCCC(=O)CCCOCCNC(=O)CCOc3cc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4n3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.NCCOCCN.O=C(O)CCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane?
The InChIKey is YYBBSUMMISUIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H68Cl4F3N7O9S2.C31H28Cl2F3N3O5S.C4H12N2O.2CH4/c1-91(84,85)80-31-24-53(25-32-80)76-60-41-63(78-58-22-12-47(39-56(58)60)65(43-4-14-49(68)15-5-43)44-6-16-50(69)17-7-44)89-36-28-55(82)3-2-35-88-38-30-75-62(83)29-37-90-64-42-61(77-54-26-33-81(34-27-54)92(86,87)67(72,73)74)57-40-48(13-23-59(57)79-64)66(45-8-18-51(70)19-9-45)46-10-20-52(71)21-11-46;32-22-6-1-19(2-7-22)30(20-3-8-23(33)9-4-20)21-5-10-26-25(17-21)27(18-28(38-26)44-16-13-29(40)41)37-24-11-14-39(15-12-24)45(42,43)31(34,35)36;5-1-3-7-4-2-6;;/h4-23,39-42,53-54,65-66H,2-3,24-38H2,1H3,(H,75,83)(H,76,78)(H,77,79);1-10,17-18,24,30H,11-16H2,(H,37,38)(H,40,41);1-6H2;2*1H4.
What are the key properties of 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane?
2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane has a molecular weight of 2197.05 g/mol, XLogP of 21.53, 41 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane is sourced from PubChem (CID 162047228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).