4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide

C16H22ClN3O3 — CID 70805359

IUPAC4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC(=O)NC1=CC(Cl)=C(C(=O)NCC(=O)N2CCCC2)CC1C
InChIInChI=1S/C16H22ClN3O3/c1-10-7-12(13(17)8-14(10)19-11(2)21)16(23)18-9-15(22)20-5-3-4-6-20/h8,10H,3-7,9H2,1-2H3,(H,18,23)(H,19,21)
InChIKeyLAXMGHXHNKSHPE-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.28
Rot. Bonds4

About 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide

4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 70805359) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID70805359
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC(=O)NC1=CC(Cl)=C(C(=O)NCC(=O)N2CCCC2)CC1C
InChIInChI=1S/C16H22ClN3O3/c1-10-7-12(13(17)8-14(10)19-11(2)21)16(23)18-9-15(22)20-5-3-4-6-20/h8,10H,3-7,9H2,1-2H3,(H,18,23)(H,19,21)
InChIKeyLAXMGHXHNKSHPE-UHFFFAOYSA-N
XLogP1.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[2-(3-Fluoropyrrolidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide
CID 156283823
N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170581837
N-(1-methyl-2-oxo-5-(pyrrolidine-1-carbonyl)-1,2-dihydropyridin-3-yl)pentanamide
CID 45498145
(4S)-4-amino-N-ethyl-1-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-L-prolinamide
CID 56703341
3,6-dimethyl-7-propan-2-yl-3,4-dihydro-1H-1,7-naphthyridine-2,8-dione
CID 18726922
1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide
CID 70297729
6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 70805275
6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88870974
(2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide
CID 88880430
(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88984985
4-methyl-N-(3-methylidenecyclohexen-1-yl)pyrrolidine-2-carboxamide
CID 123449048
5-cyclopropyl-N-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-6-oxo-1H-pyridine-2-carboxamide
CID 130365315

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide (CID 70805359) is 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide is CC(=O)NC1=CC(Cl)=C(C(=O)NCC(=O)N2CCCC2)CC1C.
What is the InChIKey of 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is LAXMGHXHNKSHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-10-7-12(13(17)8-14(10)19-11(2)21)16(23)18-9-15(22)20-5-3-4-6-20/h8,10H,3-7,9H2,1-2H3,(H,18,23)(H,19,21).
What are the key properties of 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide?
4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 339.82 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 70805359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).