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

C20H25N3O3 — CID 20872723

IUPAC[(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C20H25N3O3/c1-2-3-4-5-6-14-25-19-11-9-18(10-12-19)23-20(24)26-22-16-17-8-7-13-21-15-17/h7-13,15-16H,2-6,14H2,1H3,(H,23,24)/b22-16+
InChIKeyRARKABVOBNIVAR-CJLVFECKSA-N
MW355.44 g/mol
LogP5.01
Rot. Bonds10

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

[(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate (PubChem CID 20872723) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate
PubChem CID20872723
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C20H25N3O3/c1-2-3-4-5-6-14-25-19-11-9-18(10-12-19)23-20(24)26-22-16-17-8-7-13-21-15-17/h7-13,15-16H,2-6,14H2,1H3,(H,23,24)/b22-16+
InChIKeyRARKABVOBNIVAR-CJLVFECKSA-N
XLogP5.01
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.01
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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Related Compounds

Florbetapir F-18
CID 24822371
4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]pyridin-3-yl]ethenyl]-N-methylaniline
CID 57396865
nicotinaldehyde O-4-(decyloxy)phenylcarbamoyl oxime
CID 20872720
nicotinaldehyde O-4-(dodecyloxy)phenylcarbamoyl oxime
CID 20872721
nicotinaldehyde O-4-(nonyloxy)phenylcarbamoyl oxime
CID 20872725
nicotinaldehyde O-4-(octyloxy)phenylcarbamoyl oxime
CID 20872726
nicotinaldehyde O-4-(undecyloxy)phenylcarbamoyl oxime
CID 20872732
N-Pyridin-4-yl-2-p-tolyloxy-acetamide
CID 572152
4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 742765
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3802701
N-(4-(benzyloxy)phenethyl)pyridin-4-amine
CID 44292136
1-Methyl-1-(1-methyl-2-pyridin-4-yl-ethyl)-3-(4-phenoxy-phenyl)-urea
CID 10915401

Frequently Asked Questions

What is the IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate?
The IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate (CID 20872723) is [(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate.
What is the SMILES notation for [(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate?
The canonical SMILES for [(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate is CCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1.
What is the InChIKey of [(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate?
The InChIKey is RARKABVOBNIVAR-CJLVFECKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-3-4-5-6-14-25-19-11-9-18(10-12-19)23-20(24)26-22-16-17-8-7-13-21-15-17/h7-13,15-16H,2-6,14H2,1H3,(H,23,24)/b22-16+.
What are the key properties of [(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate?
[(E)-pyridin-3-ylmethylideneamino] N-(4-heptoxyphenyl)carbamate has a molecular weight of 355.44 g/mol, XLogP of 5.01, 10 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-heptoxyphenyl)carbamate is sourced from PubChem (CID 20872723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).