N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C16H13ClN2O5 — CID 905733

IUPACN-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)cc(Cl)c1O
InChIInChI=1S/C16H13ClN2O5/c1-22-14-5-9(4-11(17)15(14)20)7-18-19-16(21)10-2-3-12-13(6-10)24-8-23-12/h2-7,20H,8H2,1H3,(H,19,21)
InChIKeyOLQAOTRMPRESST-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.55
Rot. Bonds4

About N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 905733) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID905733
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC NameN-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)cc(Cl)c1O
InChIInChI=1S/C16H13ClN2O5/c1-22-14-5-9(4-11(17)15(14)20)7-18-19-16(21)10-2-3-12-13(6-10)24-8-23-12/h2-7,20H,8H2,1H3,(H,19,21)
InChIKeyOLQAOTRMPRESST-UHFFFAOYSA-N
XLogP2.55
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135479500
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 94839824
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 137143662
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9060259
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137160364
N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6127807
4-chloro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 899702
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 905733) is N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)cc(Cl)c1O.
What is the InChIKey of N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OLQAOTRMPRESST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-22-14-5-9(4-11(17)15(14)20)7-18-19-16(21)10-2-3-12-13(6-10)24-8-23-12/h2-7,20H,8H2,1H3,(H,19,21).
What are the key properties of N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 348.74 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 905733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).