4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile

C53H54Cl4N6O3 — CID 159773188

IUPAC4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(N[C@@H](CN(CCO)Cc2ccccc2)c2ccc(Cl)cc2)c(Cl)c1.N#Cc1ccc(N[C@@H](CN(CCOC2CCCCO2)Cc2ccccc2)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C29H31Cl2N3O2.C24H23Cl2N3O/c30-25-12-10-24(11-13-25)28(33-27-14-9-23(19-32)18-26(27)31)21-34(20-22-6-2-1-3-7-22)15-17-36-29-8-4-5-16-35-29;25-21-9-7-20(8-10-21)24(28-23-11-6-19(15-27)14-22(23)26)17-29(12-13-30)16-18-4-2-1-3-5-18/h1-3,6-7,9-14,18,28-29,33H,4-5,8,15-17,20-21H2;1-11,14,24,28,30H,12-13,16-17H2/t28-,29?;24-/m00/s1
InChIKeyNGJPVPADJQIOQZ-SRFKKGDGSA-N
MW964.87 g/mol
LogP12.58
Rot. Bonds20

About 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile

4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile (PubChem CID 159773188) has the molecular formula C53H54Cl4N6O3 and a molecular weight of 964.87 g/mol. Its IUPAC name is 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile
PubChem CID159773188
Molecular FormulaC53H54Cl4N6O3
Molecular Weight964.87 g/mol
Exact Mass962.30
IUPAC Name4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(N[C@@H](CN(CCO)Cc2ccccc2)c2ccc(Cl)cc2)c(Cl)c1.N#Cc1ccc(N[C@@H](CN(CCOC2CCCCO2)Cc2ccccc2)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C29H31Cl2N3O2.C24H23Cl2N3O/c30-25-12-10-24(11-13-25)28(33-27-14-9-23(19-32)18-26(27)31)21-34(20-22-6-2-1-3-7-22)15-17-36-29-8-4-5-16-35-29;25-21-9-7-20(8-10-21)24(28-23-11-6-19(15-27)14-22(23)26)17-29(12-13-30)16-18-4-2-1-3-5-18/h1-3,6-7,9-14,18,28-29,33H,4-5,8,15-17,20-21H2;1-11,14,24,28,30H,12-13,16-17H2/t28-,29?;24-/m00/s1
InChIKeyNGJPVPADJQIOQZ-SRFKKGDGSA-N
XLogP12.58
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.87
LogP ≤ 512.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile (CID 159773188) is 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile is N#Cc1ccc(N[C@@H](CN(CCO)Cc2ccccc2)c2ccc(Cl)cc2)c(Cl)c1.N#Cc1ccc(N[C@@H](CN(CCOC2CCCCO2)Cc2ccccc2)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile?
The InChIKey is NGJPVPADJQIOQZ-SRFKKGDGSA-N. The full InChI is InChI=1S/C29H31Cl2N3O2.C24H23Cl2N3O/c30-25-12-10-24(11-13-25)28(33-27-14-9-23(19-32)18-26(27)31)21-34(20-22-6-2-1-3-7-22)15-17-36-29-8-4-5-16-35-29;25-21-9-7-20(8-10-21)24(28-23-11-6-19(15-27)14-22(23)26)17-29(12-13-30)16-18-4-2-1-3-5-18/h1-3,6-7,9-14,18,28-29,33H,4-5,8,15-17,20-21H2;1-11,14,24,28,30H,12-13,16-17H2/t28-,29?;24-/m00/s1.
What are the key properties of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile?
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile has a molecular weight of 964.87 g/mol, XLogP of 12.58, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile is sourced from PubChem (CID 159773188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).