N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide

C16H19N5O2 — CID 9043309

IUPACN'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide
SMILESCN(CCC#N)c1ccc(/C=N\NC(=O)C(=O)NC2CC2)cc1
InChIInChI=1S/C16H19N5O2/c1-21(10-2-9-17)14-7-3-12(4-8-14)11-18-20-16(23)15(22)19-13-5-6-13/h3-4,7-8,11,13H,2,5-6,10H2,1H3,(H,19,22)(H,20,23)/b18-11-
InChIKeyASNBDSVIOTZCAG-WQRHYEAKSA-N
MW313.36 g/mol
LogP0.77
Rot. Bonds6

About N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide

N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide (PubChem CID 9043309) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide
PubChem CID9043309
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide
SMILESCN(CCC#N)c1ccc(/C=N\NC(=O)C(=O)NC2CC2)cc1
InChIInChI=1S/C16H19N5O2/c1-21(10-2-9-17)14-7-3-12(4-8-14)11-18-20-16(23)15(22)19-13-5-6-13/h3-4,7-8,11,13H,2,5-6,10H2,1H3,(H,19,22)(H,20,23)/b18-11-
InChIKeyASNBDSVIOTZCAG-WQRHYEAKSA-N
XLogP0.77
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 6265781
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026537
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233779
methyl 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 8899268
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4077839
N-cyclopropyl-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988925
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]-N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]piperidine-4-carboxamide
CID 99936924
N-cyclopentyl-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 136863405
2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]acetamide
CID 9256927
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873134
N-cyclopentyl-N'-[(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 5171062
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 2725204

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide?
The IUPAC name of N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide (CID 9043309) is N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide?
The canonical SMILES for N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide is CN(CCC#N)c1ccc(/C=N\NC(=O)C(=O)NC2CC2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide?
The InChIKey is ASNBDSVIOTZCAG-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-21(10-2-9-17)14-7-3-12(4-8-14)11-18-20-16(23)15(22)19-13-5-6-13/h3-4,7-8,11,13H,2,5-6,10H2,1H3,(H,19,22)(H,20,23)/b18-11-.
What are the key properties of N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide?
N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide has a molecular weight of 313.36 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide is sourced from PubChem (CID 9043309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).