4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide

C25H23N3O4 — CID 10094148

IUPAC4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide
SMILESCC(=O)c1cc2c(cc1NC/C=C/c1ccc(C(=O)Nc3ccccc3N)cc1)OCO2
InChIInChI=1S/C25H23N3O4/c1-16(29)19-13-23-24(32-15-31-23)14-22(19)27-12-4-5-17-8-10-18(11-9-17)25(30)28-21-7-3-2-6-20(21)26/h2-11,13-14,27H,12,15,26H2,1H3,(H,28,30)/b5-4+
InChIKeyJDKRTKRVNTUYAL-SNAWJCMRSA-N
MW429.48 g/mol
LogP4.58
Rot. Bonds7

About 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide

4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide (PubChem CID 10094148) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide
PubChem CID10094148
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide
SMILESCC(=O)c1cc2c(cc1NC/C=C/c1ccc(C(=O)Nc3ccccc3N)cc1)OCO2
InChIInChI=1S/C25H23N3O4/c1-16(29)19-13-23-24(32-15-31-23)14-22(19)27-12-4-5-17-8-10-18(11-9-17)25(30)28-21-7-3-2-6-20(21)26/h2-11,13-14,27H,12,15,26H2,1H3,(H,28,30)/b5-4+
InChIKeyJDKRTKRVNTUYAL-SNAWJCMRSA-N
XLogP4.58
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide
CID 10430420
N-(2-aminophenyl)-4-[3-(1,3-benzothiazol-2-ylamino)prop-1-enyl]benzamide
CID 85081146
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 55363635
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
N-(2-aminophenyl)-4-[(E)-3-oxoprop-1-enyl]benzamide
CID 141088053
4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide
CID 66894465
methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 18076880
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-(2-aminophenyl)-4-(3-methyl-2,4-dioxopentan-3-yl)benzamide
CID 59376462

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide (CID 10094148) is 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide is CC(=O)c1cc2c(cc1NC/C=C/c1ccc(C(=O)Nc3ccccc3N)cc1)OCO2.
What is the InChIKey of 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide?
The InChIKey is JDKRTKRVNTUYAL-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-16(29)19-13-23-24(32-15-31-23)14-22(19)27-12-4-5-17-8-10-18(11-9-17)25(30)28-21-7-3-2-6-20(21)26/h2-11,13-14,27H,12,15,26H2,1H3,(H,28,30)/b5-4+.
What are the key properties of 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide?
4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide has a molecular weight of 429.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 10094148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).