5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one

C22H24N2O — CID 168515485

IUPAC5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one
SMILESO=C1C=C(Nc2ccccc2N2CCCC2)CC(c2ccccc2)C1
InChIInChI=1S/C22H24N2O/c25-20-15-18(17-8-2-1-3-9-17)14-19(16-20)23-21-10-4-5-11-22(21)24-12-6-7-13-24/h1-5,8-11,16,18,23H,6-7,12-15H2
InChIKeyQDEBOLTZVUKNHC-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.73
Rot. Bonds4

About 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one

5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one (PubChem CID 168515485) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one
PubChem CID168515485
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one
SMILESO=C1C=C(Nc2ccccc2N2CCCC2)CC(c2ccccc2)C1
InChIInChI=1S/C22H24N2O/c25-20-15-18(17-8-2-1-3-9-17)14-19(16-20)23-21-10-4-5-11-22(21)24-12-6-7-13-24/h1-5,8-11,16,18,23H,6-7,12-15H2
InChIKeyQDEBOLTZVUKNHC-UHFFFAOYSA-N
XLogP4.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 594957
(5R)-3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 1022756
3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile
CID 44613966
(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279343
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 3975103
(5R)-5-(4-methoxyphenyl)-3-(2-phenylanilino)cyclohex-2-en-1-one
CID 1128178
(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279340
3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one
CID 168580888
dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644828
N'-[(5R)-3-oxo-5-phenylcyclohexen-1-yl]benzohydrazide
CID 1274909
(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 820873
3-(2-aminopropylamino)-5-phenylcyclohex-2-en-1-one
CID 23825460

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one?
The IUPAC name of 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one (CID 168515485) is 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one.
What is the SMILES notation for 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one?
The canonical SMILES for 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one is O=C1C=C(Nc2ccccc2N2CCCC2)CC(c2ccccc2)C1.
What is the InChIKey of 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one?
The InChIKey is QDEBOLTZVUKNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c25-20-15-18(17-8-2-1-3-9-17)14-19(16-20)23-21-10-4-5-11-22(21)24-12-6-7-13-24/h1-5,8-11,16,18,23H,6-7,12-15H2.
What are the key properties of 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one?
5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one has a molecular weight of 332.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one is sourced from PubChem (CID 168515485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).