N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide

C32H38N4O2 — CID 10324082

IUPACN-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
SMILESCN(C(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCN(C(=O)N2CCC(NCCCc3ccccc3)C2)C1
InChIInChI=1S/C32H38N4O2/c1-34(31(37)28-16-14-27(15-17-28)26-12-6-3-7-13-26)30-19-22-36(24-30)32(38)35-21-18-29(23-35)33-20-8-11-25-9-4-2-5-10-25/h2-7,9-10,12-17,29-30,33H,8,11,18-24H2,1H3/t29?,30-/m0/s1
InChIKeyBMXFLWHGBTZBRM-ZSXSBBPPSA-N
MW510.68 g/mol
LogP4.92
Rot. Bonds8

About N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide

N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide (PubChem CID 10324082) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
PubChem CID10324082
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC NameN-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
SMILESCN(C(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCN(C(=O)N2CCC(NCCCc3ccccc3)C2)C1
InChIInChI=1S/C32H38N4O2/c1-34(31(37)28-16-14-27(15-17-28)26-12-6-3-7-13-26)30-19-22-36(24-30)32(38)35-21-18-29(23-35)33-20-8-11-25-9-4-2-5-10-25/h2-7,9-10,12-17,29-30,33H,8,11,18-24H2,1H3/t29?,30-/m0/s1
InChIKeyBMXFLWHGBTZBRM-ZSXSBBPPSA-N
XLogP4.92
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10053938
4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide
CID 21034254
2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide
CID 10459084
N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 91107301
N-[(3R)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10027282
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
1-(4-phenylbutyl)-N-(3-phenylpropyl)piperidin-4-amine
CID 24786198
N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide
CID 58689080
[4-(4-hydroxyphenyl)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 23284910
4-acetyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45196763
4-phenyl-N-[(3S)-1-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 58651083
phenyl-[4-(2-phenylethylamino)piperidin-1-yl]methanone
CID 142654870

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide (CID 10324082) is N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide is CN(C(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCN(C(=O)N2CCC(NCCCc3ccccc3)C2)C1.
What is the InChIKey of N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide?
The InChIKey is BMXFLWHGBTZBRM-ZSXSBBPPSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-34(31(37)28-16-14-27(15-17-28)26-12-6-3-7-13-26)30-19-22-36(24-30)32(38)35-21-18-29(23-35)33-20-8-11-25-9-4-2-5-10-25/h2-7,9-10,12-17,29-30,33H,8,11,18-24H2,1H3/t29?,30-/m0/s1.
What are the key properties of N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide?
N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide has a molecular weight of 510.68 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 10324082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).