2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one

C27H30N2O — CID 171784700

IUPAC2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1ccc(NC(CC(c2ccccc2)c2ccccc2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C27H30N2O/c1-21-14-16-24(17-15-21)28-26(27(30)29-18-8-9-19-29)20-25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,25-26,28H,8-9,18-20H2,1H3
InChIKeyUWRWLDAVIXEBBF-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.62
Rot. Bonds7

About 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one

2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 171784700) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID171784700
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1ccc(NC(CC(c2ccccc2)c2ccccc2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C27H30N2O/c1-21-14-16-24(17-15-21)28-26(27(30)29-18-8-9-19-29)20-25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,25-26,28H,8-9,18-20H2,1H3
InChIKeyUWRWLDAVIXEBBF-UHFFFAOYSA-N
XLogP5.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083406
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351340
N-[4-[[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]amino]phenyl]methanesulfonamide
CID 31268510
(2S)-2-anilino-4-methyl-1-(4-propan-2-ylpiperidin-1-yl)pentan-1-one
CID 166782041
2-cyclohexyl-2-(4-methylanilino)-1-pyrrolidin-1-ylethanone
CID 175083337
2-(4-methylphenoxy)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 110286775
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876
2,2-dimethyl-N-[4-[(2-oxo-1-phenyl-2-piperidin-1-ylethyl)amino]phenyl]propanamide
CID 18269468
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
[1-(4-methylphenyl)-3-phenyl-3-piperidin-1-ylpropyl]carbamic acid
CID 57092140
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-N-phenylacetamide
CID 115588967

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one (CID 171784700) is 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one is Cc1ccc(NC(CC(c2ccccc2)c2ccccc2)C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is UWRWLDAVIXEBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-21-14-16-24(17-15-21)28-26(27(30)29-18-8-9-19-29)20-25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,25-26,28H,8-9,18-20H2,1H3.
What are the key properties of 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one?
2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 398.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-4,4-diphenyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 171784700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).