N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide

C25H26ClN3O — CID 141188291

IUPACN-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide
SMILESCc1ccc(C(=O)Nc2cccnc2C2CCCCNC2)c(Cl)c1-c1ccccc1
InChIInChI=1S/C25H26ClN3O/c1-17-12-13-20(23(26)22(17)18-8-3-2-4-9-18)25(30)29-21-11-7-15-28-24(21)19-10-5-6-14-27-16-19/h2-4,7-9,11-13,15,19,27H,5-6,10,14,16H2,1H3,(H,29,30)
InChIKeyXXFXYRXAQHWDKF-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.82
Rot. Bonds4

About N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide

N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide (PubChem CID 141188291) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide.

Molecular Properties

Compound NameN-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide
PubChem CID141188291
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC NameN-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide
SMILESCc1ccc(C(=O)Nc2cccnc2C2CCCCNC2)c(Cl)c1-c1ccccc1
InChIInChI=1S/C25H26ClN3O/c1-17-12-13-20(23(26)22(17)18-8-3-2-4-9-18)25(30)29-21-11-7-15-28-24(21)19-10-5-6-14-27-16-19/h2-4,7-9,11-13,15,19,27H,5-6,10,14,16H2,1H3,(H,29,30)
InChIKeyXXFXYRXAQHWDKF-UHFFFAOYSA-N
XLogP5.82
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide
CID 141260138
N-(2-methoxy-3-pyridinyl)-2-pyrrolidin-3-ylbenzamide
CID 56903538
2-methyl-6-phenyl-N-piperidin-3-ylpyridine-3-carboxamide;dihydrochloride
CID 119426479
3-(3-methyl-2-phenylphenyl)piperidine
CID 143194831
N-cyclohexyloxy-3-[(4-methylnaphthalene-1-carbonyl)amino]pyridine-2-carboxamide
CID 11697052
1-(azepan-3-yl)-3-(2-methylphenyl)urea
CID 117235751
2-[(3R)-piperidin-3-yl]pyrimidine
CID 86328129
N-(2-cyclopropyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 138021986
N-(2-chloro-3-pyridinyl)-2-(methylamino)benzamide
CID 61375906
2-phenyl-6-[[(3R)-piperidin-3-yl]amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 42624295
N-(2-ethylphenyl)-2-[(3R)-piperidin-3-yl]-6-pyridin-3-ylpyrimidin-4-amine
CID 124984466
2-chloro-5-phenyl-N-piperidin-3-ylbenzamide
CID 119427288

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide?
The IUPAC name of N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide (CID 141188291) is N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide.
What is the SMILES notation for N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide?
The canonical SMILES for N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide is Cc1ccc(C(=O)Nc2cccnc2C2CCCCNC2)c(Cl)c1-c1ccccc1.
What is the InChIKey of N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide?
The InChIKey is XXFXYRXAQHWDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-17-12-13-20(23(26)22(17)18-8-3-2-4-9-18)25(30)29-21-11-7-15-28-24(21)19-10-5-6-14-27-16-19/h2-4,7-9,11-13,15,19,27H,5-6,10,14,16H2,1H3,(H,29,30).
What are the key properties of N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide?
N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide has a molecular weight of 419.96 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide is sourced from PubChem (CID 141188291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).