N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide

C22H27N3O4 — CID 26648081

IUPACN-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-28-17-10-11-20(29-2)18(13-17)19-9-6-12-25(19)15-21(26)24-22(27)23-14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H2,23,24,26,27)/t19-/m0/s1
InChIKeyQSCMIKFVAKZFEL-IBGZPJMESA-N
MW397.48 g/mol
LogP2.87
Rot. Bonds7

About N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide

N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide (PubChem CID 26648081) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
PubChem CID26648081
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-28-17-10-11-20(29-2)18(13-17)19-9-6-12-25(19)15-21(26)24-22(27)23-14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H2,23,24,26,27)/t19-/m0/s1
InChIKeyQSCMIKFVAKZFEL-IBGZPJMESA-N
XLogP2.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8834010
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 8833361
N-(cyclopentylcarbamoyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46671211
(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 9283370
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-prop-2-ynylacetamide
CID 8833875
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylacetamide
CID 8834006
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 55409196
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-phenylphenyl)acetamide
CID 8832997
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 51226739
N-(benzylcarbamoyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 25398053

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide (CID 26648081) is N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide is COc1ccc(OC)c([C@@H]2CCCN2CC(=O)NC(=O)NCc2ccccc2)c1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide?
The InChIKey is QSCMIKFVAKZFEL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-17-10-11-20(29-2)18(13-17)19-9-6-12-25(19)15-21(26)24-22(27)23-14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H2,23,24,26,27)/t19-/m0/s1.
What are the key properties of N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide?
N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 26648081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).