4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide

C21H26N2O — CID 86952073

IUPAC4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN2CCCC2c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H26N2O/c1-15-11-16(2)13-19(12-15)20-5-4-10-23(20)14-17-6-8-18(9-7-17)21(24)22-3/h6-9,11-13,20H,4-5,10,14H2,1-3H3,(H,22,24)
InChIKeyPBOSJSIHFVYZIZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.00
Rot. Bonds4

About 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide

4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide (PubChem CID 86952073) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide
PubChem CID86952073
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN2CCCC2c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H26N2O/c1-15-11-16(2)13-19(12-15)20-5-4-10-23(20)14-17-6-8-18(9-7-17)21(24)22-3/h6-9,11-13,20H,4-5,10,14H2,1-3H3,(H,22,24)
InChIKeyPBOSJSIHFVYZIZ-UHFFFAOYSA-N
XLogP4.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 86952041
1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone
CID 170198381
N-methyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzamide
CID 129380525
1-[(4-chlorophenyl)methyl]-2-(3-methylphenyl)pyrrolidine
CID 20895828
4-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]benzamide
CID 51476383
N-phenyl-4-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzamide
CID 55703679
4-[[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]benzamide
CID 94026641
N-methyl-4-[[(4R)-4-phenylazepan-1-yl]methyl]benzamide
CID 95176105
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310
N-methyl-3-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzamide
CID 128973937
4-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 95121025
methyl 4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]benzoate
CID 50809341

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide (CID 86952073) is 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN2CCCC2c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide?
The InChIKey is PBOSJSIHFVYZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-15-11-16(2)13-19(12-15)20-5-4-10-23(20)14-17-6-8-18(9-7-17)21(24)22-3/h6-9,11-13,20H,4-5,10,14H2,1-3H3,(H,22,24).
What are the key properties of 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide?
4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 322.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 86952073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).