N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide

C17H14ClN3O4 — CID 92864199

IUPACN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClN3O4/c18-12-2-1-3-13(7-12)20-16(22)8-17(23)21-19-9-11-4-5-14-15(6-11)25-10-24-14/h1-7,9H,8,10H2,(H,20,22)(H,21,23)/b19-9+
InChIKeyZBMHFCJCORWZID-DJKKODMXSA-N
MW359.77 g/mol
LogP2.55
Rot. Bonds5

About N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide

N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide (PubChem CID 92864199) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
PubChem CID92864199
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClN3O4/c18-12-2-1-3-13(7-12)20-16(22)8-17(23)21-19-9-11-4-5-14-15(6-11)25-10-24-14/h1-7,9H,8,10H2,(H,20,22)(H,21,23)/b19-9+
InChIKeyZBMHFCJCORWZID-DJKKODMXSA-N
XLogP2.55
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]propanediamide
CID 135479503
N-(3-chlorophenyl)-N'-[(4-methylphenyl)methylideneamino]propanediamide
CID 689612
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4589331
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide
CID 5230716
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607
N-(3-chlorophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]butanediamide
CID 6161963
N,N'-bis[(3-chlorophenyl)methylideneamino]propanediamide
CID 3386676
N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
CID 3937826
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 5187406
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 5410750
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6143206
N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26578694

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide?
The IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide (CID 92864199) is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide.
What is the SMILES notation for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide?
The canonical SMILES for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide is O=C(CC(=O)Nc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide?
The InChIKey is ZBMHFCJCORWZID-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c18-12-2-1-3-13(7-12)20-16(22)8-17(23)21-19-9-11-4-5-14-15(6-11)25-10-24-14/h1-7,9H,8,10H2,(H,20,22)(H,21,23)/b19-9+.
What are the key properties of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide?
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide has a molecular weight of 359.77 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide is sourced from PubChem (CID 92864199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).