2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane

C76H81Cl3F9N13O3 — CID 159373201

IUPAC2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane
SMILESC.CCN(CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)CCNc1ccnc2cc(Cl)ccc12.CCN(CCNC(=O)c1cc(C)cc(C(F)(F)F)c1)CCNc1ccnc2cc(Cl)ccc12.CCN(CCNC(=O)c1ccc(F)cc1NCc1ccccc1)CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H31ClFN5O.C24H26ClF3N4O.C22H20ClF5N4O.CH4/c1-2-36(16-14-33-26-12-13-32-27-18-22(30)8-10-24(26)27)17-15-34-29(37)25-11-9-23(31)19-28(25)35-20-21-6-4-3-5-7-21;1-3-32(10-8-30-21-6-7-29-22-15-19(25)4-5-20(21)22)11-9-31-23(33)17-12-16(2)13-18(14-17)24(26,27)28;1-2-32(9-7-30-14-5-6-29-15-11-12(23)3-4-13(14)15)10-8-31-22(33)16-17(24)19(26)21(28)20(27)18(16)25;/h3-13,18-19,35H,2,14-17,20H2,1H3,(H,32,33)(H,34,37);4-7,12-15H,3,8-11H2,1-2H3,(H,29,30)(H,31,33);3-6,11H,2,7-10H2,1H3,(H,29,30)(H,31,33);1H4
InChIKeyLJZNWSOVJQIELJ-UHFFFAOYSA-N
MW1501.91 g/mol
LogP16.57
Rot. Bonds30

About 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane

2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane (PubChem CID 159373201) has the molecular formula C76H81Cl3F9N13O3 and a molecular weight of 1501.91 g/mol. Its IUPAC name is 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane.

Molecular Properties

Compound Name2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane
PubChem CID159373201
Molecular FormulaC76H81Cl3F9N13O3
Molecular Weight1501.91 g/mol
Exact Mass1499.55
IUPAC Name2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane
SMILESC.CCN(CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)CCNc1ccnc2cc(Cl)ccc12.CCN(CCNC(=O)c1cc(C)cc(C(F)(F)F)c1)CCNc1ccnc2cc(Cl)ccc12.CCN(CCNC(=O)c1ccc(F)cc1NCc1ccccc1)CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H31ClFN5O.C24H26ClF3N4O.C22H20ClF5N4O.CH4/c1-2-36(16-14-33-26-12-13-32-27-18-22(30)8-10-24(26)27)17-15-34-29(37)25-11-9-23(31)19-28(25)35-20-21-6-4-3-5-7-21;1-3-32(10-8-30-21-6-7-29-22-15-19(25)4-5-20(21)22)11-9-31-23(33)17-12-16(2)13-18(14-17)24(26,27)28;1-2-32(9-7-30-14-5-6-29-15-11-12(23)3-4-13(14)15)10-8-31-22(33)16-17(24)19(26)21(28)20(27)18(16)25;/h3-13,18-19,35H,2,14-17,20H2,1H3,(H,32,33)(H,34,37);4-7,12-15H,3,8-11H2,1-2H3,(H,29,30)(H,31,33);3-6,11H,2,7-10H2,1H3,(H,29,30)(H,31,33);1H4
InChIKeyLJZNWSOVJQIELJ-UHFFFAOYSA-N
XLogP16.57
TPSA183.81 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001501.91
LogP ≤ 516.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane with MolForge

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Related Compounds

AV-608
CID 9917079
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-fluorobenzamide
CID 6473490
N-{7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl}-1-methyl-1H-indole-3-carboxamide
CID 11168014
N-[3-(dimethylamino)propyl]-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492947
5-(4-chlorophenyl)-N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine-9-carboxamide;hydrochloride
CID 118709969
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoroquinoline-3-carboxamide
CID 122183767
8-chloro-N-[3-[3-[(8-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10508169
1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10579791
2-chloro-N-[3-[3-[(2-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10579792
6-chloro-N-[3-[3-[(6-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10603969
8-chloro-N-[3-[3-[(8-chloro-5-methylacridine-4-carbonyl)amino]propyl-methylamino]propyl]-5-methylacridine-4-carboxamide
CID 10794344
1-chloro-N-[3-[3-[(1-chloro-5-methylacridine-4-carbonyl)amino]propyl-methylamino]propyl]-5-methylacridine-4-carboxamide
CID 10794345

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane?
The IUPAC name of 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane (CID 159373201) is 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane.
What is the SMILES notation for 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane?
The canonical SMILES for 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane is C.CCN(CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)CCNc1ccnc2cc(Cl)ccc12.CCN(CCNC(=O)c1cc(C)cc(C(F)(F)F)c1)CCNc1ccnc2cc(Cl)ccc12.CCN(CCNC(=O)c1ccc(F)cc1NCc1ccccc1)CCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane?
The InChIKey is LJZNWSOVJQIELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O.C24H26ClF3N4O.C22H20ClF5N4O.CH4/c1-2-36(16-14-33-26-12-13-32-27-18-22(30)8-10-24(26)27)17-15-34-29(37)25-11-9-23(31)19-28(25)35-20-21-6-4-3-5-7-21;1-3-32(10-8-30-21-6-7-29-22-15-19(25)4-5-20(21)22)11-9-31-23(33)17-12-16(2)13-18(14-17)24(26,27)28;1-2-32(9-7-30-14-5-6-29-15-11-12(23)3-4-13(14)15)10-8-31-22(33)16-17(24)19(26)21(28)20(27)18(16)25;/h3-13,18-19,35H,2,14-17,20H2,1H3,(H,32,33)(H,34,37);4-7,12-15H,3,8-11H2,1-2H3,(H,29,30)(H,31,33);3-6,11H,2,7-10H2,1H3,(H,29,30)(H,31,33);1H4.
What are the key properties of 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane?
2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane has a molecular weight of 1501.91 g/mol, XLogP of 16.57, 30 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-fluorobenzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-3-methyl-5-(trifluoromethyl)benzamide;N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide;methane is sourced from PubChem (CID 159373201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).