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

C25H34N2O3 — CID 20872806

IUPAC[(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate
SMILESCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C25H34N2O3/c1-2-3-4-5-6-7-8-9-13-20-29-24-18-16-23(17-19-24)27-25(28)30-26-21-22-14-11-10-12-15-22/h10-12,14-19,21H,2-9,13,20H2,1H3,(H,27,28)/b26-21+
InChIKeyFLKKARBXCBZFGH-YYADALCUSA-N
MW410.56 g/mol
LogP7.18
Rot. Bonds14

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

[(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate (PubChem CID 20872806) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is [(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate
PubChem CID20872806
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name[(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate
SMILESCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C25H34N2O3/c1-2-3-4-5-6-7-8-9-13-20-29-24-18-16-23(17-19-24)27-25(28)30-26-21-22-14-11-10-12-15-22/h10-12,14-19,21H,2-9,13,20H2,1H3,(H,27,28)/b26-21+
InChIKeyFLKKARBXCBZFGH-YYADALCUSA-N
XLogP7.18
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 57.18
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-undecoxyphenyl)carbamate?
The IUPAC name of [(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate (CID 20872806) is [(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate.
What is the SMILES notation for [(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate?
The canonical SMILES for [(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate is CCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate?
The InChIKey is FLKKARBXCBZFGH-YYADALCUSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-2-3-4-5-6-7-8-9-13-20-29-24-18-16-23(17-19-24)27-25(28)30-26-21-22-14-11-10-12-15-22/h10-12,14-19,21H,2-9,13,20H2,1H3,(H,27,28)/b26-21+.
What are the key properties of [(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate?
[(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate has a molecular weight of 410.56 g/mol, XLogP of 7.18, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzylideneamino] N-(4-undecoxyphenyl)carbamate is sourced from PubChem (CID 20872806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).