N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide

C26H26N2O4 — CID 6164401

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C\c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)21-9-11-22(12-10-21)30-16-18-4-7-20(8-5-18)25(29)28-27-15-19-6-13-23-24(14-19)32-17-31-23/h4-15H,16-17H2,1-3H3,(H,28,29)/b27-15-
InChIKeyDRVABLYUHTZRJC-DICXZTSXSA-N
MW430.50 g/mol
LogP5.06
Rot. Bonds6

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide (PubChem CID 6164401) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
PubChem CID6164401
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C\c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)21-9-11-22(12-10-21)30-16-18-4-7-20(8-5-18)25(29)28-27-15-19-6-13-23-24(14-19)32-17-31-23/h4-15H,16-17H2,1-3H3,(H,28,29)/b27-15-
InChIKeyDRVABLYUHTZRJC-DICXZTSXSA-N
XLogP5.06
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
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-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide
CID 2470036
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379887
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6873437
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[2-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3454071

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide (CID 6164401) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C\c3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide?
The InChIKey is DRVABLYUHTZRJC-DICXZTSXSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-26(2,3)21-9-11-22(12-10-21)30-16-18-4-7-20(8-5-18)25(29)28-27-15-19-6-13-23-24(14-19)32-17-31-23/h4-15H,16-17H2,1-3H3,(H,28,29)/b27-15-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide has a molecular weight of 430.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide is sourced from PubChem (CID 6164401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).