4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide

C26H28N2O3 — CID 40795104

IUPAC4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2ccc(C(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O3/c1-30-22-14-15-25(31-2)23(17-22)24-9-6-16-28(24)18-19-10-12-20(13-11-19)26(29)27-21-7-4-3-5-8-21/h3-5,7-8,10-15,17,24H,6,9,16,18H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyNXERYDQSZQBZDA-DEOSSOPVSA-N
MW416.52 g/mol
LogP5.29
Rot. Bonds7

About 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide

4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide (PubChem CID 40795104) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide
PubChem CID40795104
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2ccc(C(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O3/c1-30-22-14-15-25(31-2)23(17-22)24-9-6-16-28(24)18-19-10-12-20(13-11-19)26(29)27-21-7-4-3-5-8-21/h3-5,7-8,10-15,17,24H,6,9,16,18H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyNXERYDQSZQBZDA-DEOSSOPVSA-N
XLogP5.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
4-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylbenzamide
CID 8833892
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
N-phenyl-4-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzamide
CID 55703679
(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038742
N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26648081
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
N-(2,6-dichlorophenyl)-3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 24589296
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8831276
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide?
The IUPAC name of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide (CID 40795104) is 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide is COc1ccc(OC)c([C@@H]2CCCN2Cc2ccc(C(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide?
The InChIKey is NXERYDQSZQBZDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-30-22-14-15-25(31-2)23(17-22)24-9-6-16-28(24)18-19-10-12-20(13-11-19)26(29)27-21-7-4-3-5-8-21/h3-5,7-8,10-15,17,24H,6,9,16,18H2,1-2H3,(H,27,29)/t24-/m0/s1.
What are the key properties of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide?
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide has a molecular weight of 416.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide is sourced from PubChem (CID 40795104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).