propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate

C17H18N4O — CID 10334633

IUPACpropyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate
SMILESCCCO/C(=N\C#N)c1cncc(NCc2ccccc2)c1
InChIInChI=1S/C17H18N4O/c1-2-8-22-17(21-13-18)15-9-16(12-19-11-15)20-10-14-6-4-3-5-7-14/h3-7,9,11-12,20H,2,8,10H2,1H3/b21-17-
InChIKeyCEPJGMSPBVBAPJ-FXBPSFAMSA-N
MW294.36 g/mol
LogP3.35
Rot. Bonds6

About propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate

propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate (PubChem CID 10334633) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate.

Molecular Properties

Compound Namepropyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate
PubChem CID10334633
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Namepropyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate
SMILESCCCO/C(=N\C#N)c1cncc(NCc2ccccc2)c1
InChIInChI=1S/C17H18N4O/c1-2-8-22-17(21-13-18)15-9-16(12-19-11-15)20-10-14-6-4-3-5-7-14/h3-7,9,11-12,20H,2,8,10H2,1H3/b21-17-
InChIKeyCEPJGMSPBVBAPJ-FXBPSFAMSA-N
XLogP3.35
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl N-cyano-5-ethylpyridine-3-carboximidate
CID 22416544
butyl N-cyanopyridine-3-carboximidate
CID 10375608
5-(benzylamino)-N-butyl-N-methylpyridine-3-carboxamide
CID 109231838
5-(benzylamino)-N-methyl-N-phenylpyridine-3-carboxamide
CID 109231849
5-(benzylamino)-N-(2-ethoxyphenyl)pyridine-3-carboxamide
CID 109231887
5-(benzylamino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109231885
N-benzyl-5-chloropyridin-3-amine
CID 146273772
5-(benzylamino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109231789
5-[(4-methylphenyl)methylamino]-N-phenylpyridine-3-carboxamide
CID 109232664
azepan-1-yl-[5-(benzylamino)-3-pyridinyl]methanone
CID 109231844
ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate
CID 110453092
5-(benzylamino)-N-(3,5-dichlorophenyl)pyridine-3-carboxamide
CID 109231930

Frequently Asked Questions

What is the IUPAC name of propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate?
The IUPAC name of propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate (CID 10334633) is propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate.
What is the SMILES notation for propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate?
The canonical SMILES for propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate is CCCO/C(=N\C#N)c1cncc(NCc2ccccc2)c1.
What is the InChIKey of propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate?
The InChIKey is CEPJGMSPBVBAPJ-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-8-22-17(21-13-18)15-9-16(12-19-11-15)20-10-14-6-4-3-5-7-14/h3-7,9,11-12,20H,2,8,10H2,1H3/b21-17-.
What are the key properties of propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate?
propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate has a molecular weight of 294.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate is sourced from PubChem (CID 10334633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).