2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide

C16H14ClN3O3 — CID 886561

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
SMILESO=C(CNc1ccc2c(c1)OCO2)NN=Cc1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c17-13-4-2-1-3-11(13)8-19-20-16(21)9-18-12-5-6-14-15(7-12)23-10-22-14/h1-8,18H,9-10H2,(H,20,21)
InChIKeyGXBOYODLZPSARC-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.63
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide (PubChem CID 886561) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
PubChem CID886561
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
SMILESO=C(CNc1ccc2c(c1)OCO2)NN=Cc1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c17-13-4-2-1-3-11(13)8-19-20-16(21)9-18-12-5-6-14-15(7-12)23-10-22-14/h1-8,18H,9-10H2,(H,20,21)
InChIKeyGXBOYODLZPSARC-UHFFFAOYSA-N
XLogP2.63
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 135589177
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 905701
2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)acetamide
CID 109008524
2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
CID 7097101
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-chlorobenzamide
CID 4266940
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 1272919
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 126226134
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126088791
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 93478300
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126155573

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide (CID 886561) is 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide is O=C(CNc1ccc2c(c1)OCO2)NN=Cc1ccccc1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide?
The InChIKey is GXBOYODLZPSARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c17-13-4-2-1-3-11(13)8-19-20-16(21)9-18-12-5-6-14-15(7-12)23-10-22-14/h1-8,18H,9-10H2,(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide has a molecular weight of 331.76 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 886561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).