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

C25H35N3O3 — CID 20872721

IUPAC[(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate
SMILESCCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C25H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-19-30-24-16-14-23(15-17-24)28-25(29)31-27-21-22-13-12-18-26-20-22/h12-18,20-21H,2-11,19H2,1H3,(H,28,29)/b27-21+
InChIKeyXGKURORDINXBKI-SZXQPVLSSA-N
MW425.57 g/mol
LogP6.96
Rot. Bonds15

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

[(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate (PubChem CID 20872721) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is [(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate
PubChem CID20872721
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name[(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate
SMILESCCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C25H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-19-30-24-16-14-23(15-17-24)28-25(29)31-27-21-22-13-12-18-26-20-22/h12-18,20-21H,2-11,19H2,1H3,(H,28,29)/b27-21+
InChIKeyXGKURORDINXBKI-SZXQPVLSSA-N
XLogP6.96
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.96
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-dodecoxyphenyl)carbamate?
The IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate (CID 20872721) is [(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate.
What is the SMILES notation for [(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate?
The canonical SMILES for [(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate is CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1.
What is the InChIKey of [(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate?
The InChIKey is XGKURORDINXBKI-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-19-30-24-16-14-23(15-17-24)28-25(29)31-27-21-22-13-12-18-26-20-22/h12-18,20-21H,2-11,19H2,1H3,(H,28,29)/b27-21+.
What are the key properties of [(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate?
[(E)-pyridin-3-ylmethylideneamino] N-(4-dodecoxyphenyl)carbamate has a molecular weight of 425.57 g/mol, XLogP of 6.96, 15 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-dodecoxyphenyl)carbamate is sourced from PubChem (CID 20872721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).