2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone

C21H30N2O4 — CID 110285916

IUPAC2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)cc1OC
InChIInChI=1S/C21H30N2O4/c1-15-8-11-22(12-9-15)21(25)17-5-4-10-23(17)20(24)14-16-6-7-18(26-2)19(13-16)27-3/h6-7,13,15,17H,4-5,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeyZLDABHCEVRGJNK-KRWDZBQOSA-N
MW374.48 g/mol
LogP2.50
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 110285916) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID110285916
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)cc1OC
InChIInChI=1S/C21H30N2O4/c1-15-8-11-22(12-9-15)21(25)17-5-4-10-23(17)20(24)14-16-6-7-18(26-2)19(13-16)27-3/h6-7,13,15,17H,4-5,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeyZLDABHCEVRGJNK-KRWDZBQOSA-N
XLogP2.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
1-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 42702614
1-(3-methoxyphenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625756
2-(3,4-dimethoxyphenyl)-1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 51126545
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338
3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 110305830

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 110285916) is 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZLDABHCEVRGJNK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15-8-11-22(12-9-15)21(25)17-5-4-10-23(17)20(24)14-16-6-7-18(26-2)19(13-16)27-3/h6-7,13,15,17H,4-5,8-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 374.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110285916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).