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

C21H27N3O3 — CID 20872726

IUPAC[(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate
SMILESCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-4-5-6-7-15-26-20-12-10-19(11-13-20)24-21(25)27-23-17-18-9-8-14-22-16-18/h8-14,16-17H,2-7,15H2,1H3,(H,24,25)/b23-17+
InChIKeyOVFNTSYUCWVKBI-HAVVHWLPSA-N
MW369.47 g/mol
LogP5.40
Rot. Bonds11

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

[(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate (PubChem CID 20872726) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate
PubChem CID20872726
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate
SMILESCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-4-5-6-7-15-26-20-12-10-19(11-13-20)24-21(25)27-23-17-18-9-8-14-22-16-18/h8-14,16-17H,2-7,15H2,1H3,(H,24,25)/b23-17+
InChIKeyOVFNTSYUCWVKBI-HAVVHWLPSA-N
XLogP5.40
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.40
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-octoxyphenyl)carbamate?
The IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate (CID 20872726) is [(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate.
What is the SMILES notation for [(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate?
The canonical SMILES for [(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate is CCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1.
What is the InChIKey of [(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate?
The InChIKey is OVFNTSYUCWVKBI-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-3-4-5-6-7-15-26-20-12-10-19(11-13-20)24-21(25)27-23-17-18-9-8-14-22-16-18/h8-14,16-17H,2-7,15H2,1H3,(H,24,25)/b23-17+.
What are the key properties of [(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate?
[(E)-pyridin-3-ylmethylideneamino] N-(4-octoxyphenyl)carbamate has a molecular weight of 369.47 g/mol, XLogP of 5.40, 11 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-octoxyphenyl)carbamate is sourced from PubChem (CID 20872726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).