1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one

C26H28ClN3O — CID 89265753

IUPAC1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESNc1ccc(N(Cc2ccccc2)[C@H]2CCN(C(=O)CCc3ccccc3)C2)cc1Cl
InChIInChI=1S/C26H28ClN3O/c27-24-17-22(12-13-25(24)28)30(18-21-9-5-2-6-10-21)23-15-16-29(19-23)26(31)14-11-20-7-3-1-4-8-20/h1-10,12-13,17,23H,11,14-16,18-19,28H2/t23-/m0/s1
InChIKeyPMADPAXWVMJIJU-QHCPKHFHSA-N
MW433.98 g/mol
LogP5.16
Rot. Bonds7

About 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 89265753) has the molecular formula C26H28ClN3O and a molecular weight of 433.98 g/mol. Its IUPAC name is 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID89265753
Molecular FormulaC26H28ClN3O
Molecular Weight433.98 g/mol
Exact Mass433.19
IUPAC Name1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESNc1ccc(N(Cc2ccccc2)[C@H]2CCN(C(=O)CCc3ccccc3)C2)cc1Cl
InChIInChI=1S/C26H28ClN3O/c27-24-17-22(12-13-25(24)28)30(18-21-9-5-2-6-10-21)23-15-16-29(19-23)26(31)14-11-20-7-3-1-4-8-20/h1-10,12-13,17,23H,11,14-16,18-19,28H2/t23-/m0/s1
InChIKeyPMADPAXWVMJIJU-QHCPKHFHSA-N
XLogP5.16
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone
CID 89265758
1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone
CID 89265746
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 89265726
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
CID 89265747
1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one
CID 89265647
[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 89265607
1-(3-phenylpropanoyl)piperidine-3-carbaldehyde
CID 82023420
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
2-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 119339216
2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704233

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 89265753) is 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one is Nc1ccc(N(Cc2ccccc2)[C@H]2CCN(C(=O)CCc3ccccc3)C2)cc1Cl.
What is the InChIKey of 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is PMADPAXWVMJIJU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28ClN3O/c27-24-17-22(12-13-25(24)28)30(18-21-9-5-2-6-10-21)23-15-16-29(19-23)26(31)14-11-20-7-3-1-4-8-20/h1-10,12-13,17,23H,11,14-16,18-19,28H2/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 433.98 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 89265753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).