[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone

C26H34N2O3 — CID 122134394

IUPAC[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)C2CCCN(CCc3ccccc3)C2)c(OC)c1
InChIInChI=1S/C26H34N2O3/c1-30-22-12-13-23(25(18-22)31-2)24-11-7-16-28(24)26(29)21-10-6-15-27(19-21)17-14-20-8-4-3-5-9-20/h3-5,8-9,12-13,18,21,24H,6-7,10-11,14-17,19H2,1-2H3
InChIKeyXYAKTNPSOVVAQW-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.32
Rot. Bonds7

About [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone (PubChem CID 122134394) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone
PubChem CID122134394
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)C2CCCN(CCc3ccccc3)C2)c(OC)c1
InChIInChI=1S/C26H34N2O3/c1-30-22-12-13-23(25(18-22)31-2)24-11-7-16-28(24)26(29)21-10-6-15-27(19-21)17-14-20-8-4-3-5-9-20/h3-5,8-9,12-13,18,21,24H,6-7,10-11,14-17,19H2,1-2H3
InChIKeyXYAKTNPSOVVAQW-UHFFFAOYSA-N
XLogP4.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 40919247
(4R)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94097508
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 51595974
N-[(1-benzylpiperidin-4-yl)methyl]-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 60586832
3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 55836469
2-(2,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide
CID 60595713
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498564
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone?
The IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone (CID 122134394) is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone is COc1ccc(C2CCCN2C(=O)C2CCCN(CCc3ccccc3)C2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone?
The InChIKey is XYAKTNPSOVVAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-30-22-12-13-23(25(18-22)31-2)24-11-7-16-28(24)26(29)21-10-6-15-27(19-21)17-14-20-8-4-3-5-9-20/h3-5,8-9,12-13,18,21,24H,6-7,10-11,14-17,19H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone?
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone has a molecular weight of 422.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone is sourced from PubChem (CID 122134394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).