4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C16H13ClN2O4 — CID 9060259

IUPAC4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc2c1OCO2
InChIInChI=1S/C16H13ClN2O4/c1-21-13-6-10(7-14-15(13)23-9-22-14)8-18-19-16(20)11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H,19,20)/b18-8-
InChIKeyPUMLKNITDFADQH-LSCVHKIXSA-N
MW332.74 g/mol
LogP2.84
Rot. Bonds4

About 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide

4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 9060259) has the molecular formula C16H13ClN2O4 and a molecular weight of 332.74 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID9060259
Molecular FormulaC16H13ClN2O4
Molecular Weight332.74 g/mol
Exact Mass332.06
IUPAC Name4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc2c1OCO2
InChIInChI=1S/C16H13ClN2O4/c1-21-13-6-10(7-14-15(13)23-9-22-14)8-18-19-16(20)11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H,19,20)/b18-8-
InChIKeyPUMLKNITDFADQH-LSCVHKIXSA-N
XLogP2.84
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9072987
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 9215886
4-hydroxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9072934
4-chloro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 899702
3,4-dimethoxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9232627
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 905733
4-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6870625
N-cyclopropyl-N'-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 9352723
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
4-chloro-N-[(3,5-dichloro-4-methoxyphenyl)methylideneamino]benzamide
CID 4512927

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 9060259) is 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc2c1OCO2.
What is the InChIKey of 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is PUMLKNITDFADQH-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H13ClN2O4/c1-21-13-6-10(7-14-15(13)23-9-22-14)8-18-19-16(20)11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H,19,20)/b18-8-.
What are the key properties of 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 332.74 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 9060259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).