1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide

C23H26N2O — CID 134800141

IUPAC1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCNC(=O)C1CCCN1Cc1ccc(-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C23H26N2O/c1-4-11-24-23(26)22-6-5-12-25(22)16-19-7-9-20(10-8-19)21-14-17(2)13-18(3)15-21/h1,7-10,13-15,22H,5-6,11-12,16H2,2-3H3,(H,24,26)
InChIKeyORJGWQVSJMDRDF-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.68
Rot. Bonds5

About 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide

1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide (PubChem CID 134800141) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide
PubChem CID134800141
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCNC(=O)C1CCCN1Cc1ccc(-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C23H26N2O/c1-4-11-24-23(26)22-6-5-12-25(22)16-19-7-9-20(10-8-19)21-14-17(2)13-18(3)15-21/h1,7-10,13-15,22H,5-6,11-12,16H2,2-3H3,(H,24,26)
InChIKeyORJGWQVSJMDRDF-UHFFFAOYSA-N
XLogP3.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.68
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

N-(2,2-difluoroethyl)-1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134797773
[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 134803397
N-methyl-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134799284
1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134801397
N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134799012
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798064
N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134803452
1-(3-methylbutyl)-N-[[4-(3-methylphenyl)phenyl]methyl]piperidine-2-carboxamide
CID 173154633
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 60579538

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide (CID 134800141) is 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide is C#CCNC(=O)C1CCCN1Cc1ccc(-c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide?
The InChIKey is ORJGWQVSJMDRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-4-11-24-23(26)22-6-5-12-25(22)16-19-7-9-20(10-8-19)21-14-17(2)13-18(3)15-21/h1,7-10,13-15,22H,5-6,11-12,16H2,2-3H3,(H,24,26).
What are the key properties of 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide?
1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 134800141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).