1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane

C31H52N4O — CID 142070720

IUPAC1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane
SMILESC=C(N)CN(CCC1CCCC1)C(=C)N1CCCC1C(=O)Nc1ccc(C)cc1.CCCCCCC
InChIInChI=1S/C24H36N4O.C7H16/c1-18-10-12-22(13-11-18)26-24(29)23-9-6-15-28(23)20(3)27(17-19(2)25)16-14-21-7-4-5-8-21;1-3-5-7-6-4-2/h10-13,21,23H,2-9,14-17,25H2,1H3,(H,26,29);3-7H2,1-2H3
InChIKeyZGHKYZUPJHXSFC-UHFFFAOYSA-N
MW496.78 g/mol
LogP7.20
Rot. Bonds13

About 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane

1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane (PubChem CID 142070720) has the molecular formula C31H52N4O and a molecular weight of 496.78 g/mol. Its IUPAC name is 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane.

Molecular Properties

Compound Name1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane
PubChem CID142070720
Molecular FormulaC31H52N4O
Molecular Weight496.78 g/mol
Exact Mass496.41
IUPAC Name1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane
SMILESC=C(N)CN(CCC1CCCC1)C(=C)N1CCCC1C(=O)Nc1ccc(C)cc1.CCCCCCC
InChIInChI=1S/C24H36N4O.C7H16/c1-18-10-12-22(13-11-18)26-24(29)23-9-6-15-28(23)20(3)27(17-19(2)25)16-14-21-7-4-5-8-21;1-3-5-7-6-4-2/h10-13,21,23H,2-9,14-17,25H2,1H3,(H,26,29);3-7H2,1-2H3
InChIKeyZGHKYZUPJHXSFC-UHFFFAOYSA-N
XLogP7.20
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 142070721
(2R)-1-carbamimidoyl-N-(4-decylphenyl)pyrrolidine-2-carboxamide
CID 118734406
(2S)-1-acetyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 784723
2-N-(cyclohexylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3221241
(2R)-2-N-(2-methylbutan-2-yl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468668
(2R)-2-N-(3,4-dimethylphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 51684738
1-methyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 110856789
2-[(4-methylanilino)carbamoyl]pyrrolidine-1-carboxamide
CID 134211831
(2R)-N-butyl-1-[4-[(4-methylbenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729955
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
1-N-benzyl-2-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219635
2-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 142246680

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane?
The IUPAC name of 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane (CID 142070720) is 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane.
What is the SMILES notation for 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane?
The canonical SMILES for 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane is C=C(N)CN(CCC1CCCC1)C(=C)N1CCCC1C(=O)Nc1ccc(C)cc1.CCCCCCC.
What is the InChIKey of 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane?
The InChIKey is ZGHKYZUPJHXSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O.C7H16/c1-18-10-12-22(13-11-18)26-24(29)23-9-6-15-28(23)20(3)27(17-19(2)25)16-14-21-7-4-5-8-21;1-3-5-7-6-4-2/h10-13,21,23H,2-9,14-17,25H2,1H3,(H,26,29);3-7H2,1-2H3.
What are the key properties of 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane?
1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane has a molecular weight of 496.78 g/mol, XLogP of 7.20, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-aminoprop-2-enyl(2-cyclopentylethyl)amino]ethenyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide;heptane is sourced from PubChem (CID 142070720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).