[(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate

C24H33N3O3 — CID 20872732

IUPAC[(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate
SMILESCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C24H33N3O3/c1-2-3-4-5-6-7-8-9-10-18-29-23-15-13-22(14-16-23)27-24(28)30-26-20-21-12-11-17-25-19-21/h11-17,19-20H,2-10,18H2,1H3,(H,27,28)/b26-20+
InChIKeyHOLJNGZHGUHVGK-LHLOQNFPSA-N
MW411.55 g/mol
LogP6.57
Rot. Bonds14

About [(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate

[(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate (PubChem CID 20872732) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is [(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate
PubChem CID20872732
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name[(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate
SMILESCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C24H33N3O3/c1-2-3-4-5-6-7-8-9-10-18-29-23-15-13-22(14-16-23)27-24(28)30-26-20-21-12-11-17-25-19-21/h11-17,19-20H,2-10,18H2,1H3,(H,27,28)/b26-20+
InChIKeyHOLJNGZHGUHVGK-LHLOQNFPSA-N
XLogP6.57
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate?
The IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate (CID 20872732) is [(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate.
What is the SMILES notation for [(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate?
The canonical SMILES for [(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate is CCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1.
What is the InChIKey of [(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate?
The InChIKey is HOLJNGZHGUHVGK-LHLOQNFPSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-2-3-4-5-6-7-8-9-10-18-29-23-15-13-22(14-16-23)27-24(28)30-26-20-21-12-11-17-25-19-21/h11-17,19-20H,2-10,18H2,1H3,(H,27,28)/b26-20+.
What are the key properties of [(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate?
[(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate has a molecular weight of 411.55 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pyridin-3-ylmethylideneamino] N-(4-undecoxyphenyl)carbamate is sourced from PubChem (CID 20872732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).