2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

C26H34N2O3 — CID 99983850

IUPAC2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C26H34N2O3/c1-21-8-5-6-12-25(21)31-20-26(29)27-16-13-23(14-17-27)28-15-7-11-24(28)19-30-18-22-9-3-2-4-10-22/h2-6,8-10,12,23-24H,7,11,13-20H2,1H3/t24-/m1/s1
InChIKeyXZKGJRNZKKPFIV-XMMPIXPASA-N
MW422.57 g/mol
LogP4.05
Rot. Bonds8

About 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 99983850) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID99983850
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C26H34N2O3/c1-21-8-5-6-12-25(21)31-20-26(29)27-16-13-23(14-17-27)28-15-7-11-24(28)19-30-18-22-9-3-2-4-10-22/h2-6,8-10,12,23-24H,7,11,13-20H2,1H3/t24-/m1/s1
InChIKeyXZKGJRNZKKPFIV-XMMPIXPASA-N
XLogP4.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 86264501
2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 100704635
1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 99983777
(5-methylpyrazin-2-yl)-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 99984013
1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione
CID 99983899
[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 99983791
(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 91624699
2-indol-1-yl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 91624703
3-(3-chlorophenyl)-1-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
CID 99983910
4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile
CID 86264513
[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 99983988
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (CID 99983850) is 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is Cc1ccccc1OCC(=O)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is XZKGJRNZKKPFIV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H34N2O3/c1-21-8-5-6-12-25(21)31-20-26(29)27-16-13-23(14-17-27)28-15-7-11-24(28)19-30-18-22-9-3-2-4-10-22/h2-6,8-10,12,23-24H,7,11,13-20H2,1H3/t24-/m1/s1.
What are the key properties of 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 422.57 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99983850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).