N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

C13H14ClN3O — CID 162330438

IUPACN-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.N#Cc1ccc(CNC(=O)C2C=CCN2)cc1
InChIInChI=1S/C13H13N3O.ClH/c14-8-10-3-5-11(6-4-10)9-16-13(17)12-2-1-7-15-12;/h1-6,12,15H,7,9H2,(H,16,17);1H
InChIKeyXAHXFXPBHDWXCN-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.12
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 162330438) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID162330438
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.N#Cc1ccc(CNC(=O)C2C=CCN2)cc1
InChIInChI=1S/C13H13N3O.ClH/c14-8-10-3-5-11(6-4-10)9-16-13(17)12-2-1-7-15-12;/h1-6,12,15H,7,9H2,(H,16,17);1H
InChIKeyXAHXFXPBHDWXCN-UHFFFAOYSA-N
XLogP1.12
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 21131950
N-[(4-cyanophenyl)methyl]azetidine-2-carboxamide
CID 18670937
(2R)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125179505
(2S)-N-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 15391796
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154903655
(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125441211
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
N-[(4-cyanophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 63715120
(3R)-N-[(4-cyanophenyl)methyl]piperidine-3-carboxamide
CID 81124360
(2S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125443999
N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 61215075

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (CID 162330438) is N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is Cl.N#Cc1ccc(CNC(=O)C2C=CCN2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is XAHXFXPBHDWXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O.ClH/c14-8-10-3-5-11(6-4-10)9-16-13(17)12-2-1-7-15-12;/h1-6,12,15H,7,9H2,(H,16,17);1H.
What are the key properties of N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 263.73 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 162330438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).