6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal

C50H82Cl2N6O14 — CID 145265495

IUPAC6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal
SMILESCCC=O.CCCCCCOc1cc(NC2CCNCC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.CCO.CCOCC.CCOOOOOOCCNC=O.CNN.OCCOO
InChIInChI=1S/C33H37Cl2N3O.C5H11NO7.C4H10O.C3H6O.C2H6O3.C2H6O.CH6N2/c1-2-3-4-5-20-39-32-22-31(37-28-16-18-36-19-17-28)29-21-25(10-15-30(29)38-32)33(23-6-11-26(34)12-7-23)24-8-13-27(35)14-9-24;1-2-8-10-12-13-11-9-4-3-6-5-7;1-3-5-4-2;1-2-3-4;3-1-2-5-4;1-2-3;1-3-2/h6-15,21-22,28,33,36H,2-5,16-20H2,1H3,(H,37,38);5H,2-4H2,1H3,(H,6,7);3-4H2,1-2H3;3H,2H2,1H3;3-4H,1-2H2;2*3H,2H2,1H3
InChIKeyRUYWFBZPIDVJQX-UHFFFAOYSA-N
MW1062.14 g/mol
LogP8.46
Rot. Bonds26

About 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal

6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal (PubChem CID 145265495) has the molecular formula C50H82Cl2N6O14 and a molecular weight of 1062.14 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal
PubChem CID145265495
Molecular FormulaC50H82Cl2N6O14
Molecular Weight1062.14 g/mol
Exact Mass1060.53
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal
SMILESCCC=O.CCCCCCOc1cc(NC2CCNCC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.CCO.CCOCC.CCOOOOOOCCNC=O.CNN.OCCOO
InChIInChI=1S/C33H37Cl2N3O.C5H11NO7.C4H10O.C3H6O.C2H6O3.C2H6O.CH6N2/c1-2-3-4-5-20-39-32-22-31(37-28-16-18-36-19-17-28)29-21-25(10-15-30(29)38-32)33(23-6-11-26(34)12-7-23)24-8-13-27(35)14-9-24;1-2-8-10-12-13-11-9-4-3-6-5-7;1-3-5-4-2;1-2-3-4;3-1-2-5-4;1-2-3;1-3-2/h6-15,21-22,28,33,36H,2-5,16-20H2,1H3,(H,37,38);5H,2-4H2,1H3,(H,6,7);3-4H2,1-2H3;3H,2H2,1H3;3-4H,1-2H2;2*3H,2H2,1H3
InChIKeyRUYWFBZPIDVJQX-UHFFFAOYSA-N
XLogP8.46
TPSA264.93 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001062.14
LogP ≤ 58.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 126630175
N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol
CID 145265505
[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
6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
CID 162598573
6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
CID 118324034
4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine
CID 162657050
ethyl 6-[4-(4-chlorophenyl)quinolin-2-yl]oxyhexanoate
CID 10453447
6-butoxy-N-cyclopentyl-2-propan-2-ylpyrimidin-4-amine
CID 82454374
2,3-dimethyl-N-piperidin-4-ylquinolin-5-amine;formamide;hydrochloride
CID 175301043
N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]formamide
CID 156795114
3-nonoxy-8-octoxy-4,7-phenanthroline
CID 21267382
4-chloro-6-octoxy-2-propan-2-ylpyrimidine
CID 80948934

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal (CID 145265495) is 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal is CCC=O.CCCCCCOc1cc(NC2CCNCC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.CCO.CCOCC.CCOOOOOOCCNC=O.CNN.OCCOO.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal?
The InChIKey is RUYWFBZPIDVJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O.C5H11NO7.C4H10O.C3H6O.C2H6O3.C2H6O.CH6N2/c1-2-3-4-5-20-39-32-22-31(37-28-16-18-36-19-17-28)29-21-25(10-15-30(29)38-32)33(23-6-11-26(34)12-7-23)24-8-13-27(35)14-9-24;1-2-8-10-12-13-11-9-4-3-6-5-7;1-3-5-4-2;1-2-3-4;3-1-2-5-4;1-2-3;1-3-2/h6-15,21-22,28,33,36H,2-5,16-20H2,1H3,(H,37,38);5H,2-4H2,1H3,(H,6,7);3-4H2,1-2H3;3H,2H2,1H3;3-4H,1-2H2;2*3H,2H2,1H3.
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal?
6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal has a molecular weight of 1062.14 g/mol, XLogP of 8.46, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-hexoxy-N-piperidin-4-ylquinolin-4-amine;ethanol;ethoxyethane;N-(2-ethylperoxyperoxyperoxyethyl)formamide;2-hydroperoxyethanol;methylhydrazine;propanal is sourced from PubChem (CID 145265495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).