2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide

C53H50Cl2N8O2 — CID 159186883

IUPAC2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide
SMILESCc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C#N.Cc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(Cl)ccc1C#N.N#Cc1ccc(Cl)cc1N
InChIInChI=1S/C26H25N3O.C20H20ClN3O.C7H5ClN2/c1-19-10-13-23(29-14-6-3-7-15-29)17-24(19)26(30)28-25-16-21(11-12-22(25)18-27)20-8-4-2-5-9-20;1-14-5-8-17(24-9-3-2-4-10-24)12-18(14)20(25)23-19-11-16(21)7-6-15(19)13-22;8-6-2-1-5(4-9)7(10)3-6/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H,28,30);5-8,11-12H,2-4,9-10H2,1H3,(H,23,25);1-3H,10H2
InChIKeyKNPGVSHWONLNQX-UHFFFAOYSA-N
MW901.94 g/mol
LogP12.33
Rot. Bonds7

About 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide

2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide (PubChem CID 159186883) has the molecular formula C53H50Cl2N8O2 and a molecular weight of 901.94 g/mol. Its IUPAC name is 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide
PubChem CID159186883
Molecular FormulaC53H50Cl2N8O2
Molecular Weight901.94 g/mol
Exact Mass900.34
IUPAC Name2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide
SMILESCc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C#N.Cc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(Cl)ccc1C#N.N#Cc1ccc(Cl)cc1N
InChIInChI=1S/C26H25N3O.C20H20ClN3O.C7H5ClN2/c1-19-10-13-23(29-14-6-3-7-15-29)17-24(19)26(30)28-25-16-21(11-12-22(25)18-27)20-8-4-2-5-9-20;1-14-5-8-17(24-9-3-2-4-10-24)12-18(14)20(25)23-19-11-16(21)7-6-15(19)13-22;8-6-2-1-5(4-9)7(10)3-6/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H,28,30);5-8,11-12H,2-4,9-10H2,1H3,(H,23,25);1-3H,10H2
InChIKeyKNPGVSHWONLNQX-UHFFFAOYSA-N
XLogP12.33
TPSA162.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.94
LogP ≤ 512.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-cyanophenyl)-2-phenylmethoxy-5-piperidin-1-ylbenzamide
CID 66989829
2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbenzamide
CID 64914385
N-(5-chloro-2-cyanophenyl)-5-phenylpyridine-3-carboxamide;N-(2-cyano-5-phenylphenyl)-5-phenylpyridine-3-carboxamide
CID 159869900
2-chloro-N-[2,4-di(piperidin-1-yl)phenyl]benzamide
CID 2954012
2-[(2-hydroxy-5-piperidin-1-ylbenzoyl)amino]-4-(3-methylphenyl)benzoic acid
CID 66990742
tert-butyl 2-[[5-(4-hydroxypiperidin-1-yl)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508608
N-(5-chloro-2-cyanophenyl)-4-methylbenzamide
CID 60628684
5-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)pyridine-2-carboxamide
CID 109196885
N-(2-amino-4-methyl-5-piperidin-1-ylphenyl)-2,4-dichlorobenzamide
CID 91684113
N-(5-chloro-2-cyanophenyl)pyrrolidine-1-carboxamide
CID 78954514
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 70857388

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide?
The IUPAC name of 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide (CID 159186883) is 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide.
What is the SMILES notation for 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide?
The canonical SMILES for 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide is Cc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C#N.Cc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(Cl)ccc1C#N.N#Cc1ccc(Cl)cc1N.
What is the InChIKey of 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide?
The InChIKey is KNPGVSHWONLNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O.C20H20ClN3O.C7H5ClN2/c1-19-10-13-23(29-14-6-3-7-15-29)17-24(19)26(30)28-25-16-21(11-12-22(25)18-27)20-8-4-2-5-9-20;1-14-5-8-17(24-9-3-2-4-10-24)12-18(14)20(25)23-19-11-16(21)7-6-15(19)13-22;8-6-2-1-5(4-9)7(10)3-6/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H,28,30);5-8,11-12H,2-4,9-10H2,1H3,(H,23,25);1-3H,10H2.
What are the key properties of 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide?
2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide has a molecular weight of 901.94 g/mol, XLogP of 12.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chlorobenzonitrile;N-(5-chloro-2-cyanophenyl)-2-methyl-5-piperidin-1-ylbenzamide;N-(2-cyano-5-phenylphenyl)-2-methyl-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 159186883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).