(3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one

C17H22ClN3O2 — CID 96568037

IUPAC(3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)C1=O
InChIInChI=1S/C17H22ClN3O2/c1-20-10-7-15(17(20)23)19-12-5-6-13(14(18)11-12)16(22)21-8-3-2-4-9-21/h5-6,11,15,19H,2-4,7-10H2,1H3/t15-/m0/s1
InChIKeyVXKBIKVFQRTRTD-HNNXBMFYSA-N
MW335.84 g/mol
LogP2.61
Rot. Bonds3

About (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one

(3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one (PubChem CID 96568037) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one
PubChem CID96568037
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name(3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)C1=O
InChIInChI=1S/C17H22ClN3O2/c1-20-10-7-15(17(20)23)19-12-5-6-13(14(18)11-12)16(22)21-8-3-2-4-9-21/h5-6,11,15,19H,2-4,7-10H2,1H3/t15-/m0/s1
InChIKeyVXKBIKVFQRTRTD-HNNXBMFYSA-N
XLogP2.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 114165297
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106257103
3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one
CID 122620661
3-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-methylbutanamide
CID 120500534
4-amino-2-chloro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113266759
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 119776900
[2-chloro-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 139012602
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119776899
N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119319693
2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-3-methylpentanamide
CID 119776940
(2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride
CID 119776951
methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562689

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one (CID 96568037) is (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one is CN1CC[C@H](Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)C1=O.
What is the InChIKey of (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one?
The InChIKey is VXKBIKVFQRTRTD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-20-10-7-15(17(20)23)19-12-5-6-13(14(18)11-12)16(22)21-8-3-2-4-9-21/h5-6,11,15,19H,2-4,7-10H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one?
(3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one has a molecular weight of 335.84 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 96568037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).