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

C23H30N2O3 — CID 20872799

IUPAC[(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate
SMILESCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C23H30N2O3/c1-2-3-4-5-6-7-11-18-27-22-16-14-21(15-17-22)25-23(26)28-24-19-20-12-9-8-10-13-20/h8-10,12-17,19H,2-7,11,18H2,1H3,(H,25,26)/b24-19+
InChIKeyGOOXRXVIMOMQCL-LYBHJNIJSA-N
MW382.50 g/mol
LogP6.40
Rot. Bonds12

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

[(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate (PubChem CID 20872799) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate
PubChem CID20872799
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate
SMILESCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C23H30N2O3/c1-2-3-4-5-6-7-11-18-27-22-16-14-21(15-17-22)25-23(26)28-24-19-20-12-9-8-10-13-20/h8-10,12-17,19H,2-7,11,18H2,1H3,(H,25,26)/b24-19+
InChIKeyGOOXRXVIMOMQCL-LYBHJNIJSA-N
XLogP6.40
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.40
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-nonoxyphenyl)carbamate?
The IUPAC name of [(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate (CID 20872799) is [(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate.
What is the SMILES notation for [(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate?
The canonical SMILES for [(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate is CCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate?
The InChIKey is GOOXRXVIMOMQCL-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-2-3-4-5-6-7-11-18-27-22-16-14-21(15-17-22)25-23(26)28-24-19-20-12-9-8-10-13-20/h8-10,12-17,19H,2-7,11,18H2,1H3,(H,25,26)/b24-19+.
What are the key properties of [(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate?
[(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate has a molecular weight of 382.50 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzylideneamino] N-(4-nonoxyphenyl)carbamate is sourced from PubChem (CID 20872799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).