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

C18H21N3O3 — CID 20872727

IUPAC[(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate
SMILESCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C18H21N3O3/c1-2-3-4-12-23-17-9-7-16(8-10-17)21-18(22)24-20-14-15-6-5-11-19-13-15/h5-11,13-14H,2-4,12H2,1H3,(H,21,22)/b20-14+
InChIKeyOFSBWPPXZYRDPK-XSFVSMFZSA-N
MW327.38 g/mol
LogP4.23
Rot. Bonds8

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

[(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate (PubChem CID 20872727) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate
PubChem CID20872727
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate
SMILESCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C18H21N3O3/c1-2-3-4-12-23-17-9-7-16(8-10-17)21-18(22)24-20-14-15-6-5-11-19-13-15/h5-11,13-14H,2-4,12H2,1H3,(H,21,22)/b20-14+
InChIKeyOFSBWPPXZYRDPK-XSFVSMFZSA-N
XLogP4.23
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.23
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-pentoxyphenyl)carbamate?
The IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate (CID 20872727) is [(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate.
What is the SMILES notation for [(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate?
The canonical SMILES for [(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate is CCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1.
What is the InChIKey of [(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate?
The InChIKey is OFSBWPPXZYRDPK-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-3-4-12-23-17-9-7-16(8-10-17)21-18(22)24-20-14-15-6-5-11-19-13-15/h5-11,13-14H,2-4,12H2,1H3,(H,21,22)/b20-14+.
What are the key properties of [(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate?
[(E)-pyridin-3-ylmethylideneamino] N-(4-pentoxyphenyl)carbamate has a molecular weight of 327.38 g/mol, XLogP of 4.23, 8 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-pentoxyphenyl)carbamate is sourced from PubChem (CID 20872727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).