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

C18H21N5O — CID 9026333

IUPACN-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCCN(CCC#N)c1ccc(/C=N\NC(=O)c2ccc[nH]2)c(C)c1
InChIInChI=1S/C18H21N5O/c1-3-23(11-5-9-19)16-8-7-15(14(2)12-16)13-21-22-18(24)17-6-4-10-20-17/h4,6-8,10,12-13,20H,3,5,11H2,1-2H3,(H,22,24)/b21-13-
InChIKeyNKNOLDRKSGMCGD-BKUYFWCQSA-N
MW323.40 g/mol
LogP2.83
Rot. Bonds7

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

N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 9026333) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID9026333
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCCN(CCC#N)c1ccc(/C=N\NC(=O)c2ccc[nH]2)c(C)c1
InChIInChI=1S/C18H21N5O/c1-3-23(11-5-9-19)16-8-7-15(14(2)12-16)13-21-22-18(24)17-6-4-10-20-17/h4,6-8,10,12-13,20H,3,5,11H2,1-2H3,(H,22,24)/b21-13-
InChIKeyNKNOLDRKSGMCGD-BKUYFWCQSA-N
XLogP2.83
TPSA84.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.83
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

tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate
CID 9074926
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026537
3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
CID 86294802
N-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]pyridine-3-carboxamide
CID 9060004
3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile
CID 9014516
5-chloro-N-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-2-hydroxybenzamide
CID 9040611
3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile
CID 9256822
N-[(E)-[4-(dipropylamino)-2-methylphenyl]methylideneamino]pyridine-3-carboxamide
CID 155812952
2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
CID 6236414
N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 5426292
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135683458
N-[(Z)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025710

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide (CID 9026333) is N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide is CCN(CCC#N)c1ccc(/C=N\NC(=O)c2ccc[nH]2)c(C)c1.
What is the InChIKey of N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is NKNOLDRKSGMCGD-BKUYFWCQSA-N. The full InChI is InChI=1S/C18H21N5O/c1-3-23(11-5-9-19)16-8-7-15(14(2)12-16)13-21-22-18(24)17-6-4-10-20-17/h4,6-8,10,12-13,20H,3,5,11H2,1-2H3,(H,22,24)/b21-13-.
What are the key properties of N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.83, 7 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(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 9026333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).