N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C17H16N2O3 — CID 2592997

IUPACN-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O3/c1-2-12-3-5-13(6-4-12)10-18-19-17(20)14-7-8-15-16(9-14)22-11-21-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyJBSMBPVXUMXBIE-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.74
Rot. Bonds4

About N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 2592997) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID2592997
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC NameN-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O3/c1-2-12-3-5-13(6-4-12)10-18-19-17(20)14-7-8-15-16(9-14)22-11-21-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyJBSMBPVXUMXBIE-UHFFFAOYSA-N
XLogP2.74
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592801
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 1371516
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6127807
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233779

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 2592997) is N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCc1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JBSMBPVXUMXBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-12-3-5-13(6-4-12)10-18-19-17(20)14-7-8-15-16(9-14)22-11-21-15/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2592997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).