N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide

C17H18N4O3 — CID 6889842

IUPACN-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C17H18N4O3/c1-24-15-6-4-14(5-7-15)20-16(22)8-9-17(23)21-19-12-13-3-2-10-18-11-13/h2-7,10-12H,8-9H2,1H3,(H,20,22)(H,21,23)/b19-12+
InChIKeyPUUZHZBZOQBXFR-XDHOZWIPSA-N
MW326.36 g/mol
LogP1.96
Rot. Bonds7

About N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide

N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide (PubChem CID 6889842) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
PubChem CID6889842
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC NameN-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C17H18N4O3/c1-24-15-6-4-14(5-7-15)20-16(22)8-9-17(23)21-19-12-13-3-2-10-18-11-13/h2-7,10-12H,8-9H2,1H3,(H,20,22)(H,21,23)/b19-12+
InChIKeyPUUZHZBZOQBXFR-XDHOZWIPSA-N
XLogP1.96
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(4-methoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 5390727
N'-(2-methoxybenzylidene)isonicotinohydrazide
CID 9568164
nicotinaldehyde O-4-(decyloxy)phenylcarbamoyl oxime
CID 20872720
nicotinaldehyde O-4-(nonyloxy)phenylcarbamoyl oxime
CID 20872725
nicotinaldehyde O-4-(octyloxy)phenylcarbamoyl oxime
CID 20872726
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 5219821
N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 532821
(4-Methoxy-phenyl)-pyridin-3-ylmethyl-amine
CID 742765
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3802701
N'-(3-Methoxybenzylidene)isonicotinohydrazide
CID 6787085
N-(4-methoxybenzyl)-N'-(pyridin-3-yl)butanediamide
CID 5237831
N-(4-methoxyphenyl)-3-[(2-pyrazinylcarbonyl)hydrazono]butanamide
CID 5344887

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
The IUPAC name of N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide (CID 6889842) is N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
The canonical SMILES for N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide is COc1ccc(NC(=O)CCC(=O)N/N=C/c2cccnc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
The InChIKey is PUUZHZBZOQBXFR-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-24-15-6-4-14(5-7-15)20-16(22)8-9-17(23)21-19-12-13-3-2-10-18-11-13/h2-7,10-12H,8-9H2,1H3,(H,20,22)(H,21,23)/b19-12+.
What are the key properties of N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide has a molecular weight of 326.36 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide is sourced from PubChem (CID 6889842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).