[(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate

C24H32N2O3 — CID 20872793

IUPAC[(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate
SMILESCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C24H32N2O3/c1-2-3-4-5-6-7-8-12-19-28-23-17-15-22(16-18-23)26-24(27)29-25-20-21-13-10-9-11-14-21/h9-11,13-18,20H,2-8,12,19H2,1H3,(H,26,27)/b25-20+
InChIKeyLFWYEOAFEYYRNZ-LKUDQCMESA-N
MW396.53 g/mol
LogP6.79
Rot. Bonds13

About [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate

[(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate (PubChem CID 20872793) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate
PubChem CID20872793
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name[(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate
SMILESCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C24H32N2O3/c1-2-3-4-5-6-7-8-12-19-28-23-17-15-22(16-18-23)26-24(27)29-25-20-21-13-10-9-11-14-21/h9-11,13-18,20H,2-8,12,19H2,1H3,(H,26,27)/b25-20+
InChIKeyLFWYEOAFEYYRNZ-LKUDQCMESA-N
XLogP6.79
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate?
The IUPAC name of [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate (CID 20872793) is [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate.
What is the SMILES notation for [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate?
The canonical SMILES for [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate is CCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate?
The InChIKey is LFWYEOAFEYYRNZ-LKUDQCMESA-N. The full InChI is InChI=1S/C24H32N2O3/c1-2-3-4-5-6-7-8-12-19-28-23-17-15-22(16-18-23)26-24(27)29-25-20-21-13-10-9-11-14-21/h9-11,13-18,20H,2-8,12,19H2,1H3,(H,26,27)/b25-20+.
What are the key properties of [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate?
[(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate has a molecular weight of 396.53 g/mol, XLogP of 6.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzylideneamino] N-(4-decoxyphenyl)carbamate is sourced from PubChem (CID 20872793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).