(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride

C26H25ClN2O — CID 118096611

IUPAC(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@H]1CCCN1c1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O.ClH/c27-26(29)25-7-4-18-28(25)24-16-14-21(15-17-24)9-8-20-10-12-23(13-11-20)19-22-5-2-1-3-6-22;/h1-3,5-6,10-17,25H,4,7,18-19H2,(H2,27,29);1H/t25-;/m1./s1
InChIKeyBQJIWWYROIROQP-VQIWEWKSSA-N
MW416.95 g/mol
LogP4.55
Rot. Bonds4

About (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride

(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118096611) has the molecular formula C26H25ClN2O and a molecular weight of 416.95 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID118096611
Molecular FormulaC26H25ClN2O
Molecular Weight416.95 g/mol
Exact Mass416.17
IUPAC Name(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@H]1CCCN1c1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O.ClH/c27-26(29)25-7-4-18-28(25)24-16-14-21(15-17-24)9-8-20-10-12-23(13-11-20)19-22-5-2-1-3-6-22;/h1-3,5-6,10-17,25H,4,7,18-19H2,(H2,27,29);1H/t25-;/m1./s1
InChIKeyBQJIWWYROIROQP-VQIWEWKSSA-N
XLogP4.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-phenylethynyl)phenyl]pyrrolidine-2-carboxamide
CID 142766812
(2S)-1-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 28822622
(2S)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 70876168
1-[4-[(propan-2-ylamino)methyl]phenyl]pyrrolidine-2-carboxamide
CID 43281472
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
1-[4-(ethylaminomethyl)phenyl]piperidine-2-carboxamide
CID 54984589
1-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 15157503
1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidine-2-carboxamide
CID 91807695
N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide
CID 54358653
1-[2-(hydroxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 43121111
1-(6-amino-3-pyridinyl)pyrrolidine-2-carboxamide
CID 43212069
1-[4-(aminomethyl)-3-fluorophenyl]pyrrolidine-2-carboxamide
CID 113295375

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride (CID 118096611) is (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.NC(=O)[C@H]1CCCN1c1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is BQJIWWYROIROQP-VQIWEWKSSA-N. The full InChI is InChI=1S/C26H24N2O.ClH/c27-26(29)25-7-4-18-28(25)24-16-14-21(15-17-24)9-8-20-10-12-23(13-11-20)19-22-5-2-1-3-6-22;/h1-3,5-6,10-17,25H,4,7,18-19H2,(H2,27,29);1H/t25-;/m1./s1.
What are the key properties of (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118096611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).