N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide

C23H28N2O4 — CID 43016179

IUPACN-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C23H28N2O4/c1-16-6-4-7-17(14-16)23(27)24-12-11-22(26)25-13-5-8-20(25)19-15-18(28-2)9-10-21(19)29-3/h4,6-7,9-10,14-15,20H,5,8,11-13H2,1-3H3,(H,24,27)
InChIKeyXUKQSODDHXNOQB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.50
Rot. Bonds7

About N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide

N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide (PubChem CID 43016179) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide
PubChem CID43016179
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C23H28N2O4/c1-16-6-4-7-17(14-16)23(27)24-12-11-22(26)25-13-5-8-20(25)19-15-18(28-2)9-10-21(19)29-3/h4,6-7,9-10,14-15,20H,5,8,11-13H2,1-3H3,(H,24,27)
InChIKeyXUKQSODDHXNOQB-UHFFFAOYSA-N
XLogP3.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 55389045
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 42961032
ethyl N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 55683726
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 46525350
3-methoxy-N-[3-oxo-3-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]propyl]benzamide
CID 99993065
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 46636840
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
N-(3-acetylphenyl)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 55697171
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
2-(2,5-dimethoxyphenyl)-N-[(2,4-dimethylphenyl)methyl]pyrrolidine-1-carboxamide
CID 60551262

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide (CID 43016179) is N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide is COc1ccc(OC)c(C2CCCN2C(=O)CCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide?
The InChIKey is XUKQSODDHXNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-6-4-7-17(14-16)23(27)24-12-11-22(26)25-13-5-8-20(25)19-15-18(28-2)9-10-21(19)29-3/h4,6-7,9-10,14-15,20H,5,8,11-13H2,1-3H3,(H,24,27).
What are the key properties of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide?
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 3.50, 7 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-oxopropyl]-3-methylbenzamide is sourced from PubChem (CID 43016179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).