N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide

C28H30N2O4 — CID 46636840

IUPACN-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c1-33-22-15-16-26(34-2)23(18-22)25-14-9-17-30(25)27(31)19-24(20-10-5-3-6-11-20)29-28(32)21-12-7-4-8-13-21/h3-8,10-13,15-16,18,24-25H,9,14,17,19H2,1-2H3,(H,29,32)
InChIKeyFFFLCJJQLHTPAD-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.93
Rot. Bonds8

About N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide

N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 46636840) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
PubChem CID46636840
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC NameN-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c1-33-22-15-16-26(34-2)23(18-22)25-14-9-17-30(25)27(31)19-24(20-10-5-3-6-11-20)29-28(32)21-12-7-4-8-13-21/h3-8,10-13,15-16,18,24-25H,9,14,17,19H2,1-2H3,(H,29,32)
InChIKeyFFFLCJJQLHTPAD-UHFFFAOYSA-N
XLogP4.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone
CID 8756068
N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutan-2-yl]benzamide
CID 46635876
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide
CID 43016179
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 25440542
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41250938
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8598631
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide (CID 46636840) is N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide is COc1ccc(OC)c(C2CCCN2C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is FFFLCJJQLHTPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-33-22-15-16-26(34-2)23(18-22)25-14-9-17-30(25)27(31)19-24(20-10-5-3-6-11-20)29-28(32)21-12-7-4-8-13-21/h3-8,10-13,15-16,18,24-25H,9,14,17,19H2,1-2H3,(H,29,32).
What are the key properties of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 458.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 46636840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).