1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one

C17H18N4O — CID 71901547

IUPAC1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one
SMILESCC(=NNc1ccccn1)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C17H18N4O/c1-13(19-20-16-8-2-3-10-18-16)14-6-4-7-15(12-14)21-11-5-9-17(21)22/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,18,20)
InChIKeyJICGVEPDYPDUOX-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.04
Rot. Bonds4

About 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one

1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one (PubChem CID 71901547) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one
PubChem CID71901547
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one
SMILESCC(=NNc1ccccn1)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C17H18N4O/c1-13(19-20-16-8-2-3-10-18-16)14-6-4-7-15(12-14)21-11-5-9-17(21)22/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,18,20)
InChIKeyJICGVEPDYPDUOX-UHFFFAOYSA-N
XLogP3.04
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one
CID 8826670
3-hydroxy-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]benzamide
CID 8860986
4-hydroxy-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]benzamide
CID 8826078
4-methyl-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]benzenesulfonamide
CID 8826083
2-(2-oxoazepan-1-yl)-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]acetamide
CID 8862777
3-amino-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-5-phenylthiophene-2-carboxamide
CID 8862793
N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-4-propan-2-yloxybenzamide
CID 8826557
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
4-(2-oxopyrrolidin-1-yl)-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 5406284
1-[3-(1-hydroxyethenyl)phenyl]pyrrolidin-2-one
CID 70316561
N-(5-methyl-2-pyridinyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 51250769
3-(2-oxopyrrolidin-1-yl)-N-pyridin-4-ylbenzamide
CID 51251631

Frequently Asked Questions

What is the IUPAC name of 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one (CID 71901547) is 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one is CC(=NNc1ccccn1)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one?
The InChIKey is JICGVEPDYPDUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-13(19-20-16-8-2-3-10-18-16)14-6-4-7-15(12-14)21-11-5-9-17(21)22/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,18,20).
What are the key properties of 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one?
1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one has a molecular weight of 294.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 71901547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).