N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C19H20N2O3 — CID 6902013

IUPACN-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20N2O3/c1-19(2,3)15-7-4-13(5-8-15)11-20-21-18(22)14-6-9-16-17(10-14)24-12-23-16/h4-11H,12H2,1-3H3,(H,21,22)/b20-11+
InChIKeyKIJXLXQRZXRNNO-RGVLZGJSSA-N
MW324.38 g/mol
LogP3.48
Rot. Bonds3

About N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6902013) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6902013
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20N2O3/c1-19(2,3)15-7-4-13(5-8-15)11-20-21-18(22)14-6-9-16-17(10-14)24-12-23-16/h4-11H,12H2,1-3H3,(H,21,22)/b20-11+
InChIKeyKIJXLXQRZXRNNO-RGVLZGJSSA-N
XLogP3.48
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.48
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

4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592801
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 6164401
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 1371516
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6902013) is N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CC(C)(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KIJXLXQRZXRNNO-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-19(2,3)15-7-4-13(5-8-15)11-20-21-18(22)14-6-9-16-17(10-14)24-12-23-16/h4-11H,12H2,1-3H3,(H,21,22)/b20-11+.
What are the key properties of N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6902013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).