3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride

C17H17ClN4O — CID 90028612

IUPAC3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride
SMILESCl.N#Cc1cccc(CC(C(=O)N=C(N)N)c2ccccc2)c1
InChIInChI=1S/C17H16N4O.ClH/c18-11-13-6-4-5-12(9-13)10-15(16(22)21-17(19)20)14-7-2-1-3-8-14;/h1-9,15H,10H2,(H4,19,20,21,22);1H
InChIKeyGIUBJFYWYPOFEM-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.11
Rot. Bonds4

About 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride

3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride (PubChem CID 90028612) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride
PubChem CID90028612
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride
SMILESCl.N#Cc1cccc(CC(C(=O)N=C(N)N)c2ccccc2)c1
InChIInChI=1S/C17H16N4O.ClH/c18-11-13-6-4-5-12(9-13)10-15(16(22)21-17(19)20)14-7-2-1-3-8-14;/h1-9,15H,10H2,(H4,19,20,21,22);1H
InChIKeyGIUBJFYWYPOFEM-UHFFFAOYSA-N
XLogP2.11
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 73051901
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
CID 73051408
(2R)-N-(diaminomethylidene)-3-naphthalen-2-yl-2-phenylpropanamide
CID 90028017
2-(4-acetamidophenyl)-N-(diaminomethylidene)-3-phenylpropanamide;hydrochloride
CID 90028577
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
3-(3-amino-2-phenylpropyl)benzonitrile
CID 82140960
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride
CID 171261456
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 90027750
3-(3-cyanophenyl)-2-naphthalen-1-ylpropanoic acid
CID 82140892
N-(diaminomethylidene)-3-(2,4-dichlorophenyl)-2-phenylpropanamide;hydrochloride
CID 90028549
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride?
The IUPAC name of 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride (CID 90028612) is 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride.
What is the SMILES notation for 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride?
The canonical SMILES for 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride is Cl.N#Cc1cccc(CC(C(=O)N=C(N)N)c2ccccc2)c1.
What is the InChIKey of 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride?
The InChIKey is GIUBJFYWYPOFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.ClH/c18-11-13-6-4-5-12(9-13)10-15(16(22)21-17(19)20)14-7-2-1-3-8-14;/h1-9,15H,10H2,(H4,19,20,21,22);1H.
What are the key properties of 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride?
3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride is sourced from PubChem (CID 90028612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).