N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide

C16H17N5O — CID 9026537

IUPACN-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCN(CCC#N)c1ccc(/C=N\NC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H17N5O/c1-21(11-3-9-17)14-7-5-13(6-8-14)12-19-20-16(22)15-4-2-10-18-15/h2,4-8,10,12,18H,3,11H2,1H3,(H,20,22)/b19-12-
InChIKeyFWHYRZIFWLNMDG-UNOMPAQXSA-N
MW295.35 g/mol
LogP2.13
Rot. Bonds6

About N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide

N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 9026537) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID9026537
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC NameN-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCN(CCC#N)c1ccc(/C=N\NC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H17N5O/c1-21(11-3-9-17)14-7-5-13(6-8-14)12-19-20-16(22)15-4-2-10-18-15/h2,4-8,10,12,18H,3,11H2,1H3,(H,20,22)/b19-12-
InChIKeyFWHYRZIFWLNMDG-UNOMPAQXSA-N
XLogP2.13
TPSA84.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.13
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

N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 6265781
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4077839
N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026333
N-[(Z)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025710
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233779
N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 9043309
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025779
N-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026508
2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]acetamide
CID 9256927
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 2725204
4-N-hydroxy-1-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 44506545
3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile
CID 135824265

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide (CID 9026537) is N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide is CN(CCC#N)c1ccc(/C=N\NC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is FWHYRZIFWLNMDG-UNOMPAQXSA-N. The full InChI is InChI=1S/C16H17N5O/c1-21(11-3-9-17)14-7-5-13(6-8-14)12-19-20-16(22)15-4-2-10-18-15/h2,4-8,10,12,18H,3,11H2,1H3,(H,20,22)/b19-12-.
What are the key properties of N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 295.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 9026537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).