N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide

C26H29ClN4O — CID 162096371

IUPACN-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide
SMILESCN(C)c1cc(Cl)c(-c2ccccc2)cc1C(=O)Nc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C26H29ClN4O/c1-30(2)24-17-23(27)21(19-10-6-5-7-11-19)16-22(24)26(32)29-20-12-13-25(28-18-20)31-14-8-3-4-9-15-31/h5-7,10-13,16-18H,3-4,8-9,14-15H2,1-2H3,(H,29,32)
InChIKeyZEHNAQPGGMOGOJ-UHFFFAOYSA-N
MW449.00 g/mol
LogP6.10
Rot. Bonds5

About N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide

N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide (PubChem CID 162096371) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide.

Molecular Properties

Compound NameN-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide
PubChem CID162096371
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC NameN-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide
SMILESCN(C)c1cc(Cl)c(-c2ccccc2)cc1C(=O)Nc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C26H29ClN4O/c1-30(2)24-17-23(27)21(19-10-6-5-7-11-19)16-22(24)26(32)29-20-12-13-25(28-18-20)31-14-8-3-4-9-15-31/h5-7,10-13,16-18H,3-4,8-9,14-15H2,1-2H3,(H,29,32)
InChIKeyZEHNAQPGGMOGOJ-UHFFFAOYSA-N
XLogP6.10
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-nitro-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 51319265
2-[2-(dimethylamino)ethoxy]-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 55728637
2-chloro-N-[3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
CID 46533335
N-(6-piperidin-1-yl-3-pyridinyl)-2-pyridin-3-ylquinoline-4-carboxamide
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2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide
CID 113013137
1-(2-chlorophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazole-4-carboxamide
CID 49193462
2-[(4-chlorophenyl)sulfonylamino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 55519672
2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857314
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
2,7-dimethyl-N-(6-piperidin-1-yl-3-pyridinyl)quinoline-3-carboxamide
CID 55651955
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]propyl]benzamide
CID 26249276
N-[6-(azepan-1-yl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 113015875

Frequently Asked Questions

What is the IUPAC name of N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide?
The IUPAC name of N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide (CID 162096371) is N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide.
What is the SMILES notation for N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide?
The canonical SMILES for N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide is CN(C)c1cc(Cl)c(-c2ccccc2)cc1C(=O)Nc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide?
The InChIKey is ZEHNAQPGGMOGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O/c1-30(2)24-17-23(27)21(19-10-6-5-7-11-19)16-22(24)26(32)29-20-12-13-25(28-18-20)31-14-8-3-4-9-15-31/h5-7,10-13,16-18H,3-4,8-9,14-15H2,1-2H3,(H,29,32).
What are the key properties of N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide?
N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide has a molecular weight of 449.00 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azepan-1-yl)-3-pyridinyl]-4-chloro-2-(dimethylamino)-5-phenylbenzamide is sourced from PubChem (CID 162096371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).