N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide

C24H24ClN3O — CID 11153979

IUPACN-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc(-c2ncccc2Cl)cc1
InChIInChI=1S/C24H24ClN3O/c25-22-6-5-15-26-23(22)18-7-9-19(10-8-18)24(29)27-20-11-13-21(14-12-20)28-16-3-1-2-4-17-28/h5-15H,1-4,16-17H2,(H,27,29)
InChIKeyXPARLQVUVGXGQN-UHFFFAOYSA-N
MW405.93 g/mol
LogP6.03
Rot. Bonds4

About N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide

N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide (PubChem CID 11153979) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide
PubChem CID11153979
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC NameN-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc(-c2ncccc2Cl)cc1
InChIInChI=1S/C24H24ClN3O/c25-22-6-5-15-26-23(22)18-7-9-19(10-8-18)24(29)27-20-11-13-21(14-12-20)28-16-3-1-2-4-17-28/h5-15H,1-4,16-17H2,(H,27,29)
InChIKeyXPARLQVUVGXGQN-UHFFFAOYSA-N
XLogP6.03
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-piperidin-1-ylphenyl)carbamoyl]phenyl]pyridine-2-carboxamide
CID 46489538
4-(3-chloro-2-pyridinyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 59673279
4-(3-chloro-2-pyridinyl)-N-(4-phenylphenyl)benzamide
CID 11234504
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
4-(3-chloro-2-pyridinyl)-N-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]benzamide
CID 59673528
4-(3-chloro-2-pyridinyl)-N-[4-(3-fluorophenyl)phenyl]benzamide
CID 86100465
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
4-(3-chloro-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 11245549
4-(3-chloro-2-pyridinyl)-N-[4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]phenyl]benzamide
CID 59673533
4-benzoyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 7999170
2-piperidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 109166232

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide (CID 11153979) is N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide is O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc(-c2ncccc2Cl)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide?
The InChIKey is XPARLQVUVGXGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O/c25-22-6-5-15-26-23(22)18-7-9-19(10-8-18)24(29)27-20-11-13-21(14-12-20)28-16-3-1-2-4-17-28/h5-15H,1-4,16-17H2,(H,27,29).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide?
N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide has a molecular weight of 405.93 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-4-(3-chloro-2-pyridinyl)benzamide is sourced from PubChem (CID 11153979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).