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

C21H17N3O3 — CID 9044893

IUPACN-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(Nc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O3/c25-21(16-8-11-19-20(12-16)27-14-26-19)24-22-13-15-6-9-18(10-7-15)23-17-4-2-1-3-5-17/h1-13,23H,14H2,(H,24,25)/b22-13-
InChIKeyUJRGZMZLMOUOFG-XKZIYDEJSA-N
MW359.39 g/mol
LogP3.92
Rot. Bonds5

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

N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 9044893) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID9044893
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC NameN-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(Nc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O3/c25-21(16-8-11-19-20(12-16)27-14-26-19)24-22-13-15-6-9-18(10-7-15)23-17-4-2-1-3-5-17/h1-13,23H,14H2,(H,24,25)/b22-13-
InChIKeyUJRGZMZLMOUOFG-XKZIYDEJSA-N
XLogP3.92
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
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

N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 8974541
N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592801

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 9044893) is N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C\c1ccc(Nc2ccccc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UJRGZMZLMOUOFG-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-21(16-8-11-19-20(12-16)27-14-26-19)24-22-13-15-6-9-18(10-7-15)23-17-4-2-1-3-5-17/h1-13,23H,14H2,(H,24,25)/b22-13-.
What are the key properties of N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9044893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).