2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide

C17H15ClN2O4 — CID 126058894

IUPAC2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
SMILESCOc1cc2c(cc1/C=N\NC(=O)c1ccc(C)cc1Cl)OCO2
InChIInChI=1S/C17H15ClN2O4/c1-10-3-4-12(13(18)5-10)17(21)20-19-8-11-6-15-16(24-9-23-15)7-14(11)22-2/h3-8H,9H2,1-2H3,(H,20,21)/b19-8-
InChIKeyHZROPZTTZUPNJD-UWVJOHFNSA-N
MW346.77 g/mol
LogP3.15
Rot. Bonds4

About 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide (PubChem CID 126058894) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
PubChem CID126058894
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
SMILESCOc1cc2c(cc1/C=N\NC(=O)c1ccc(C)cc1Cl)OCO2
InChIInChI=1S/C17H15ClN2O4/c1-10-3-4-12(13(18)5-10)17(21)20-19-8-11-6-15-16(24-9-23-15)7-14(11)22-2/h3-8H,9H2,1-2H3,(H,20,21)/b19-8-
InChIKeyHZROPZTTZUPNJD-UWVJOHFNSA-N
XLogP3.15
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.15
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

2-methoxy-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126109428
2-chloro-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7373594
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970
4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126075233
5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
CID 126100905
N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 126111152
2-chloro-N-[(Z)-(4-methoxy-3-methylphenyl)methylideneamino]-4-methylbenzamide
CID 126060129
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559
2,4-dichloro-N-[(2,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3623191
2-chloro-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6871464
2,4-dichloro-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5403738
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 4304772

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide (CID 126058894) is 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide is COc1cc2c(cc1/C=N\NC(=O)c1ccc(C)cc1Cl)OCO2.
What is the InChIKey of 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide?
The InChIKey is HZROPZTTZUPNJD-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-10-3-4-12(13(18)5-10)17(21)20-19-8-11-6-15-16(24-9-23-15)7-14(11)22-2/h3-8H,9H2,1-2H3,(H,20,21)/b19-8-.
What are the key properties of 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide has a molecular weight of 346.77 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126058894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).