(E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide

C28H25N3O4 — CID 87568141

IUPAC(E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc3c(c2)COO3)cc1
InChIInChI=1S/C28H25N3O4/c29-24-3-1-2-4-25(24)31-27(32)14-9-18-5-7-19(8-6-18)15-23(28(33)30-22-11-12-22)20-10-13-26-21(16-20)17-34-35-26/h1-10,13-16,22H,11-12,17,29H2,(H,30,33)(H,31,32)/b14-9+,23-15+
InChIKeyKCYYMFLHDNORGJ-UUKFLEPGSA-N
MW467.53 g/mol
LogP4.56
Rot. Bonds7

About (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide

(E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide (PubChem CID 87568141) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide
PubChem CID87568141
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name(E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc3c(c2)COO3)cc1
InChIInChI=1S/C28H25N3O4/c29-24-3-1-2-4-25(24)31-27(32)14-9-18-5-7-19(8-6-18)15-23(28(33)30-22-11-12-22)20-10-13-26-21(16-20)17-34-35-26/h1-10,13-16,22H,11-12,17,29H2,(H,30,33)(H,31,32)/b14-9+,23-15+
InChIKeyKCYYMFLHDNORGJ-UUKFLEPGSA-N
XLogP4.56
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.56
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74439489
(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267666
N-(2-aminophenyl)-4-[(Z)-2-(2-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzamide
CID 68769130
N-(2-aminophenyl)-4-[3-(2,3-dihydro-1H-inden-2-ylamino)-3-oxoprop-1-enyl]benzamide
CID 68977988
(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267317
N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 68513464
(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25269094
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 87568008
(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 25266613
N-cyclopropyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-enyl]benzamide
CID 35750831

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide (CID 87568141) is (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc3c(c2)COO3)cc1.
What is the InChIKey of (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide?
The InChIKey is KCYYMFLHDNORGJ-UUKFLEPGSA-N. The full InChI is InChI=1S/C28H25N3O4/c29-24-3-1-2-4-25(24)31-27(32)14-9-18-5-7-19(8-6-18)15-23(28(33)30-22-11-12-22)20-10-13-26-21(16-20)17-34-35-26/h1-10,13-16,22H,11-12,17,29H2,(H,30,33)(H,31,32)/b14-9+,23-15+.
What are the key properties of (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide?
(E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide has a molecular weight of 467.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 87568141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).