(E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one

C18H26N2O — CID 53470474

IUPAC(E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one
SMILESC/C(=C\[C@@H](C)C(=O)N1CCCC1)CNCc1ccccc1
InChIInChI=1S/C18H26N2O/c1-15(13-19-14-17-8-4-3-5-9-17)12-16(2)18(21)20-10-6-7-11-20/h3-5,8-9,12,16,19H,6-7,10-11,13-14H2,1-2H3/b15-12+/t16-/m1/s1
InChIKeyIWSNHUOIBAGIMM-ASNKMWSDSA-N
MW286.42 g/mol
LogP2.98
Rot. Bonds6

About (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one

(E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one (PubChem CID 53470474) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one.

Molecular Properties

Compound Name(E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one
PubChem CID53470474
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one
SMILESC/C(=C\[C@@H](C)C(=O)N1CCCC1)CNCc1ccccc1
InChIInChI=1S/C18H26N2O/c1-15(13-19-14-17-8-4-3-5-9-17)12-16(2)18(21)20-10-6-7-11-20/h3-5,8-9,12,16,19H,6-7,10-11,13-14H2,1-2H3/b15-12+/t16-/m1/s1
InChIKeyIWSNHUOIBAGIMM-ASNKMWSDSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
2-(benzylamino)-1-morpholin-4-ylethanone
CID 23252432
2-[[3-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylethanone
CID 54896178
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
N-benzylazonane-1-carboxamide
CID 130689649
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
1-benzyl-3-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]urea
CID 110354058
6-amino-2-(benzylamino)-1-piperidin-1-ylhexan-1-one
CID 75237895
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604

Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one?
The IUPAC name of (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one (CID 53470474) is (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one.
What is the SMILES notation for (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one?
The canonical SMILES for (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one is C/C(=C\[C@@H](C)C(=O)N1CCCC1)CNCc1ccccc1.
What is the InChIKey of (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one?
The InChIKey is IWSNHUOIBAGIMM-ASNKMWSDSA-N. The full InChI is InChI=1S/C18H26N2O/c1-15(13-19-14-17-8-4-3-5-9-17)12-16(2)18(21)20-10-6-7-11-20/h3-5,8-9,12,16,19H,6-7,10-11,13-14H2,1-2H3/b15-12+/t16-/m1/s1.
What are the key properties of (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one?
(E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-5-(benzylamino)-2,4-dimethyl-1-pyrrolidin-1-ylpent-3-en-1-one is sourced from PubChem (CID 53470474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).