(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one

C18H26N2O — CID 31113950

IUPAC(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](NCc2ccccc2)N(CCC(C)C)C1=O
InChIInChI=1S/C18H26N2O/c1-13(2)10-11-20-17(14(3)15(4)18(20)21)19-12-16-8-6-5-7-9-16/h5-9,13,17,19H,10-12H2,1-4H3/t17-/m0/s1
InChIKeyZAVXIULMAJPFGU-KRWDZBQOSA-N
MW286.42 g/mol
LogP3.33
Rot. Bonds6

About (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one

(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one (PubChem CID 31113950) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
PubChem CID31113950
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](NCc2ccccc2)N(CCC(C)C)C1=O
InChIInChI=1S/C18H26N2O/c1-13(2)10-11-20-17(14(3)15(4)18(20)21)19-12-16-8-6-5-7-9-16/h5-9,13,17,19H,10-12H2,1-4H3/t17-/m0/s1
InChIKeyZAVXIULMAJPFGU-KRWDZBQOSA-N
XLogP3.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28659876
(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 28587523
2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one
CID 101103162
(2R)-2-anilino-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897302
(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897299
(2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 28587550
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
(2S)-1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one
CID 26885866
2-methoxy-3,4-dimethyl-1-(4-phenylbutan-2-yl)-2H-pyrrol-5-one
CID 25246567
5-methyl-3-(3-methylbutyl)-2-phenylimidazolidin-4-one
CID 83237421
(2R)-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 124770664
2-ethyl-3-(3-methylbutyl)-5-(2-phenylethyl)imidazolidin-4-one
CID 114921334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one (CID 31113950) is (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one is CC1=C(C)[C@@H](NCc2ccccc2)N(CCC(C)C)C1=O.
What is the InChIKey of (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one?
The InChIKey is ZAVXIULMAJPFGU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N2O/c1-13(2)10-11-20-17(14(3)15(4)18(20)21)19-12-16-8-6-5-7-9-16/h5-9,13,17,19H,10-12H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one?
(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one has a molecular weight of 286.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one is sourced from PubChem (CID 31113950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).