2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide

C24H22N2O4 — CID 21379887

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccc(/C=N/NC(=O)Cc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-17-2-4-19(5-3-17)15-28-21-9-6-18(7-10-21)14-25-26-24(27)13-20-8-11-22-23(12-20)30-16-29-22/h2-12,14H,13,15-16H2,1H3,(H,26,27)/b25-14+
InChIKeyDOMNOSKYQATBCV-AFUMVMLFSA-N
MW402.45 g/mol
LogP4.00
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 21379887) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID21379887
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccc(/C=N/NC(=O)Cc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-17-2-4-19(5-3-17)15-28-21-9-6-18(7-10-21)14-25-26-24(27)13-20-8-11-22-23(12-20)30-16-29-22/h2-12,14H,13,15-16H2,1H3,(H,26,27)/b25-14+
InChIKeyDOMNOSKYQATBCV-AFUMVMLFSA-N
XLogP4.00
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.00
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-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371261
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126273733
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 6164401
[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 900227
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 5420756
2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 21379908
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 21379889
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126370937
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]decanamide
CID 45054424
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]decanamide
CID 75087369
N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6385994

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (CID 21379887) is 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is Cc1ccc(COc2ccc(/C=N/NC(=O)Cc3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is DOMNOSKYQATBCV-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-17-2-4-19(5-3-17)15-28-21-9-6-18(7-10-21)14-25-26-24(27)13-20-8-11-22-23(12-20)30-16-29-22/h2-12,14H,13,15-16H2,1H3,(H,26,27)/b25-14+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 402.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 21379887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).