2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide

C18H18N4O4 — CID 3790241

IUPAC2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccc2c(c1)OCO2)=NNC(=O)c1ccccc1N
InChIInChI=1S/C18H18N4O4/c1-11(21-22-18(24)13-4-2-3-5-14(13)19)8-17(23)20-12-6-7-15-16(9-12)26-10-25-15/h2-7,9H,8,10,19H2,1H3,(H,20,23)(H,22,24)
InChIKeyMGBSYVGOLVTBCY-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.13
Rot. Bonds5

About 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide

2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 3790241) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID3790241
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccc2c(c1)OCO2)=NNC(=O)c1ccccc1N
InChIInChI=1S/C18H18N4O4/c1-11(21-22-18(24)13-4-2-3-5-14(13)19)8-17(23)20-12-6-7-15-16(9-12)26-10-25-15/h2-7,9H,8,10,19H2,1H3,(H,20,23)(H,22,24)
InChIKeyMGBSYVGOLVTBCY-UHFFFAOYSA-N
XLogP2.13
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide 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

N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide
CID 17384613
2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3689999
N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide
CID 7369780
2-chloro-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3105547
N-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4282772
(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 17384616
N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 6020360
(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide
CID 16740219
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
2-amino-N-(1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 62059841

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide (CID 3790241) is 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide is CC(CC(=O)Nc1ccc2c(c1)OCO2)=NNC(=O)c1ccccc1N.
What is the InChIKey of 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is MGBSYVGOLVTBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-11(21-22-18(24)13-4-2-3-5-14(13)19)8-17(23)20-12-6-7-15-16(9-12)26-10-25-15/h2-7,9H,8,10,19H2,1H3,(H,20,23)(H,22,24).
What are the key properties of 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide?
2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 354.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3790241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).