azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone

C27H35N3O2 — CID 31611501

IUPACazepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone
SMILESCc1cccc(Nc2ccccc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1C
InChIInChI=1S/C27H35N3O2/c1-20-10-9-13-24(21(20)2)28-25-12-6-5-11-23(25)27(32)30-18-14-22(15-19-30)26(31)29-16-7-3-4-8-17-29/h5-6,9-13,22,28H,3-4,7-8,14-19H2,1-2H3
InChIKeyXKWAVBKAWQTPDN-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.30
Rot. Bonds4

About azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone (PubChem CID 31611501) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone
PubChem CID31611501
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Nameazepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone
SMILESCc1cccc(Nc2ccccc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1C
InChIInChI=1S/C27H35N3O2/c1-20-10-9-13-24(21(20)2)28-25-12-6-5-11-23(25)27(32)30-18-14-22(15-19-30)26(31)29-16-7-3-4-8-17-29/h5-6,9-13,22,28H,3-4,7-8,14-19H2,1-2H3
InChIKeyXKWAVBKAWQTPDN-UHFFFAOYSA-N
XLogP5.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]methanone
CID 134029841
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-(2,3-dimethylanilino)phenyl]methanone
CID 119625088
N-(2,3-dimethylphenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146000
azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
CID 55407549
[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490689
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
azepan-1-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 27659108
azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 46390269
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
1-(cyclohexanecarbonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 113006064
[1-(2-bromobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802255

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone (CID 31611501) is azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone is Cc1cccc(Nc2ccccc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1C.
What is the InChIKey of azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone?
The InChIKey is XKWAVBKAWQTPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-20-10-9-13-24(21(20)2)28-25-12-6-5-11-23(25)27(32)30-18-14-22(15-19-30)26(31)29-16-7-3-4-8-17-29/h5-6,9-13,22,28H,3-4,7-8,14-19H2,1-2H3.
What are the key properties of azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone has a molecular weight of 433.60 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 31611501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).