5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride

C18H18ClN3O — CID 139802092

IUPAC5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride
SMILESCl.NC(=O)C(=CC=CNc1ccccc1)/C=N/c1ccccc1
InChIInChI=1S/C18H17N3O.ClH/c19-18(22)15(14-21-17-11-5-2-6-12-17)8-7-13-20-16-9-3-1-4-10-16;/h1-14,20H,(H2,19,22);1H/b13-7?,15-8?,21-14+;
InChIKeyOQINWDIGJQJPLC-PBAXNPEBSA-N
MW327.82 g/mol
LogP3.85
Rot. Bonds6

About 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride

5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride (PubChem CID 139802092) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride.

Molecular Properties

Compound Name5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride
PubChem CID139802092
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride
SMILESCl.NC(=O)C(=CC=CNc1ccccc1)/C=N/c1ccccc1
InChIInChI=1S/C18H17N3O.ClH/c19-18(22)15(14-21-17-11-5-2-6-12-17)8-7-13-20-16-9-3-1-4-10-16;/h1-14,20H,(H2,19,22);1H/b13-7?,15-8?,21-14+;
InChIKeyOQINWDIGJQJPLC-PBAXNPEBSA-N
XLogP3.85
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1E)-5-phenyliminopenta-1,3-dienyl]aniline;hydrochloride
CID 161064876
hydron;N-[(E)-3-phenyliminoprop-1-enyl]aniline;chloride
CID 91997009
N-(2-chloro-3-phenyliminoprop-1-enyl)aniline;hydrochloride
CID 53413729
N,N'-diphenylhexa-1,3,5-triene-1,6-diamine;hydrochloride
CID 75086588
hydron;N-[(1E)-5-phenyliminopenta-1,3-dienyl]aniline;chloride
CID 174144711
(Z)-3-anilinoprop-2-enamide
CID 143937122
dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
CID 72578596
4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide
CID 173038596
1-anilino-3-phenyliminopropan-2-one
CID 91514500
(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid
CID 87428131
N-[(1E,3E)-hexa-1,3,5-trienyl]aniline
CID 88563341
2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide
CID 173012261

Frequently Asked Questions

What is the IUPAC name of 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride?
The IUPAC name of 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride (CID 139802092) is 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride.
What is the SMILES notation for 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride?
The canonical SMILES for 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride is Cl.NC(=O)C(=CC=CNc1ccccc1)/C=N/c1ccccc1.
What is the InChIKey of 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride?
The InChIKey is OQINWDIGJQJPLC-PBAXNPEBSA-N. The full InChI is InChI=1S/C18H17N3O.ClH/c19-18(22)15(14-21-17-11-5-2-6-12-17)8-7-13-20-16-9-3-1-4-10-16;/h1-14,20H,(H2,19,22);1H/b13-7?,15-8?,21-14+;.
What are the key properties of 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride?
5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride has a molecular weight of 327.82 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride is sourced from PubChem (CID 139802092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).