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

C23H31N3O3 — CID 20872720

IUPAC[(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate
SMILESCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C23H31N3O3/c1-2-3-4-5-6-7-8-9-17-28-22-14-12-21(13-15-22)26-23(27)29-25-19-20-11-10-16-24-18-20/h10-16,18-19H,2-9,17H2,1H3,(H,26,27)/b25-19+
InChIKeyBRJCLGIUPYQVNY-NCELDCMTSA-N
MW397.52 g/mol
LogP6.18
Rot. Bonds13

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

[(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate (PubChem CID 20872720) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate
PubChem CID20872720
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate
SMILESCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C23H31N3O3/c1-2-3-4-5-6-7-8-9-17-28-22-14-12-21(13-15-22)26-23(27)29-25-19-20-11-10-16-24-18-20/h10-16,18-19H,2-9,17H2,1H3,(H,26,27)/b25-19+
InChIKeyBRJCLGIUPYQVNY-NCELDCMTSA-N
XLogP6.18
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.18
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-decoxyphenyl)carbamate?
The IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate (CID 20872720) is [(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate.
What is the SMILES notation for [(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate?
The canonical SMILES for [(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate is CCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1.
What is the InChIKey of [(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate?
The InChIKey is BRJCLGIUPYQVNY-NCELDCMTSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-2-3-4-5-6-7-8-9-17-28-22-14-12-21(13-15-22)26-23(27)29-25-19-20-11-10-16-24-18-20/h10-16,18-19H,2-9,17H2,1H3,(H,26,27)/b25-19+.
What are the key properties of [(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate?
[(E)-pyridin-3-ylmethylideneamino] N-(4-decoxyphenyl)carbamate has a molecular weight of 397.52 g/mol, XLogP of 6.18, 13 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-decoxyphenyl)carbamate is sourced from PubChem (CID 20872720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).