4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide

C28H30N4O3 — CID 46897702

IUPAC4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCOc1cccc(NC(=O)C2CN(C)CC2c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c1
InChIInChI=1S/C28H30N4O3/c1-32-17-23(24(18-32)28(34)30-21-6-5-7-22(16-21)35-2)20-13-10-19(11-14-20)12-15-27(33)31-26-9-4-3-8-25(26)29/h3-16,23-24H,17-18,29H2,1-2H3,(H,30,34)(H,31,33)/b15-12+
InChIKeyXOYJECHNHIKRBF-NTCAYCPXSA-N
MW470.57 g/mol
LogP4.21
Rot. Bonds7

About 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide

4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 46897702) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
PubChem CID46897702
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCOc1cccc(NC(=O)C2CN(C)CC2c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c1
InChIInChI=1S/C28H30N4O3/c1-32-17-23(24(18-32)28(34)30-21-6-5-7-22(16-21)35-2)20-13-10-19(11-14-20)12-15-27(33)31-26-9-4-3-8-25(26)29/h3-16,23-24H,17-18,29H2,1-2H3,(H,30,34)(H,31,33)/b15-12+
InChIKeyXOYJECHNHIKRBF-NTCAYCPXSA-N
XLogP4.21
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231073
(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 71460843
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 75231279
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide
CID 59454188
(3S,4R)-4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]-2-fluorophenyl]-N-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 90738359
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-tert-butyl-N-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 46896650
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 75230820
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 46896747
(3S,4R)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 59454157
(E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide
CID 59454132
(3R)-2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 91327102

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide (CID 46897702) is 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide is COc1cccc(NC(=O)C2CN(C)CC2c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c1.
What is the InChIKey of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide?
The InChIKey is XOYJECHNHIKRBF-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-32-17-23(24(18-32)28(34)30-21-6-5-7-22(16-21)35-2)20-13-10-19(11-14-20)12-15-27(33)31-26-9-4-3-8-25(26)29/h3-16,23-24H,17-18,29H2,1-2H3,(H,30,34)(H,31,33)/b15-12+.
What are the key properties of 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide?
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46897702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).