3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

C21H22N2O — CID 167781608

IUPAC3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
SMILESC#Cc1cccc(C(=O)NCC2CCN(c3ccccc3)C2)c1C
InChIInChI=1S/C21H22N2O/c1-3-18-8-7-11-20(16(18)2)21(24)22-14-17-12-13-23(15-17)19-9-5-4-6-10-19/h1,4-11,17H,12-15H2,2H3,(H,22,24)
InChIKeyVCHWPKYFCSFVJR-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.23
Rot. Bonds4

About 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide (PubChem CID 167781608) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
PubChem CID167781608
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
SMILESC#Cc1cccc(C(=O)NCC2CCN(c3ccccc3)C2)c1C
InChIInChI=1S/C21H22N2O/c1-3-18-8-7-11-20(16(18)2)21(24)22-14-17-12-13-23(15-17)19-9-5-4-6-10-19/h1,4-11,17H,12-15H2,2H3,(H,22,24)
InChIKeyVCHWPKYFCSFVJR-UHFFFAOYSA-N
XLogP3.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578
2-methyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]furan-3-carboxamide
CID 38442503
2-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110640445
2,5-dimethyl-1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrole-3-carboxamide
CID 55678741
2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyridine-3-carboxamide
CID 46403357
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38442154
2-methoxy-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110413741
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
2-[2-(dimethylamino)-2-oxoethoxy]-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 46441531
4,5-dimethyl-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 38442776

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide (CID 167781608) is 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide is C#Cc1cccc(C(=O)NCC2CCN(c3ccccc3)C2)c1C.
What is the InChIKey of 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide?
The InChIKey is VCHWPKYFCSFVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-3-18-8-7-11-20(16(18)2)21(24)22-14-17-12-13-23(15-17)19-9-5-4-6-10-19/h1,4-11,17H,12-15H2,2H3,(H,22,24).
What are the key properties of 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide?
3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide has a molecular weight of 318.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 167781608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).