N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide

C17H16N2O5 — CID 2063694

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H16N2O5/c1-21-13-6-4-12(8-15(13)22-2)17(20)19-18-9-11-3-5-14-16(7-11)24-10-23-14/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyAYGVKOKHFQTTHF-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.20
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide (PubChem CID 2063694) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
PubChem CID2063694
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H16N2O5/c1-21-13-6-4-12(8-15(13)22-2)17(20)19-18-9-11-3-5-14-16(7-11)24-10-23-14/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyAYGVKOKHFQTTHF-UHFFFAOYSA-N
XLogP2.20
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6127807
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6873437
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
N-[(E)-[3-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
3,4-dimethoxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9232627

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide (CID 2063694) is N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide is COc1ccc(C(=O)NN=Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide?
The InChIKey is AYGVKOKHFQTTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-21-13-6-4-12(8-15(13)22-2)17(20)19-18-9-11-3-5-14-16(7-11)24-10-23-14/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide has a molecular weight of 328.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide is sourced from PubChem (CID 2063694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).