N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide

C17H18N4O2 — CID 5339790

IUPACN-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide
SMILESCc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccncc1
InChIInChI=1S/C17H18N4O2/c1-13-4-2-3-5-15(13)20-16(22)6-7-17(23)21-19-12-14-8-10-18-11-9-14/h2-5,8-12H,6-7H2,1H3,(H,20,22)(H,21,23)/b19-12+
InChIKeyMBHFQQJWEARHKJ-XDHOZWIPSA-N
MW310.36 g/mol
LogP2.26
Rot. Bonds6

About N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide

N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide (PubChem CID 5339790) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide
PubChem CID5339790
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide
SMILESCc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccncc1
InChIInChI=1S/C17H18N4O2/c1-13-4-2-3-5-15(13)20-16(22)6-7-17(23)21-19-12-14-8-10-18-11-9-14/h2-5,8-12H,6-7H2,1H3,(H,20,22)(H,21,23)/b19-12+
InChIKeyMBHFQQJWEARHKJ-XDHOZWIPSA-N
XLogP2.26
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Isonicotinic acid (1-phenyl-ethylidene)-hydrazide
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N'-(4-pyridinylmethylene)-2-(4-toluidino)acetohydrazide
CID 9593998
4-(diethylamino)-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
CID 9609144
N'-(1-Methyl-3-phenyl-2-propenylidene)isonicotinohydrazide
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Isonicotinic acid (4-diethylamino-benzylidene)-hydrazide
CID 6870299

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide?
The IUPAC name of N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide (CID 5339790) is N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide.
What is the SMILES notation for N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide?
The canonical SMILES for N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide is Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccncc1.
What is the InChIKey of N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide?
The InChIKey is MBHFQQJWEARHKJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-13-4-2-3-5-15(13)20-16(22)6-7-17(23)21-19-12-14-8-10-18-11-9-14/h2-5,8-12H,6-7H2,1H3,(H,20,22)(H,21,23)/b19-12+.
What are the key properties of N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide?
N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide has a molecular weight of 310.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-N'-[(E)-pyridin-4-ylmethylideneamino]butanediamide is sourced from PubChem (CID 5339790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).