(E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide

C29H29N5O — CID 59454132

IUPAC(E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide
SMILESCN1CC(c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C(c2ncc(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C29H29N5O/c1-34-18-23(24(19-34)29-31-17-27(33-29)22-7-3-2-4-8-22)21-14-11-20(12-15-21)13-16-28(35)32-26-10-6-5-9-25(26)30/h2-17,23-24H,18-19,30H2,1H3,(H,31,33)(H,32,35)/b16-13+
InChIKeyYYWASIVHAUOCRZ-DTQAZKPQSA-N
MW463.59 g/mol
LogP5.12
Rot. Bonds6

About (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide (PubChem CID 59454132) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide
PubChem CID59454132
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide
SMILESCN1CC(c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C(c2ncc(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C29H29N5O/c1-34-18-23(24(19-34)29-31-17-27(33-29)22-7-3-2-4-8-22)21-14-11-20(12-15-21)13-16-28(35)32-26-10-6-5-9-25(26)30/h2-17,23-24H,18-19,30H2,1H3,(H,31,33)(H,32,35)/b16-13+
InChIKeyYYWASIVHAUOCRZ-DTQAZKPQSA-N
XLogP5.12
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(5-fluoro-2-pyridinyl)-1-methylpyrrolidine-3-carboxamide
CID 59454188
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-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 46897702
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]-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
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
(4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 70223462
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide (CID 59454132) is (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide is CN1CC(c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C(c2ncc(-c3ccccc3)[nH]2)C1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide?
The InChIKey is YYWASIVHAUOCRZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H29N5O/c1-34-18-23(24(19-34)29-31-17-27(33-29)22-7-3-2-4-8-22)21-14-11-20(12-15-21)13-16-28(35)32-26-10-6-5-9-25(26)30/h2-17,23-24H,18-19,30H2,1H3,(H,31,33)(H,32,35)/b16-13+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide has a molecular weight of 463.59 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[1-methyl-4-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 59454132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).