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

C27H36N2O3 — CID 100704635

IUPAC2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC(N3CCC[C@@H]3COCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H36N2O3/c1-2-32-26-12-10-22(11-13-26)19-27(30)28-17-14-24(15-18-28)29-16-6-9-25(29)21-31-20-23-7-4-3-5-8-23/h3-5,7-8,10-13,24-25H,2,6,9,14-21H2,1H3/t25-/m1/s1
InChIKeyPNCGJVMKSFRMSD-RUZDIDTESA-N
MW436.60 g/mol
LogP4.30
Rot. Bonds9

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

2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 100704635) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID100704635
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC(N3CCC[C@@H]3COCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H36N2O3/c1-2-32-26-12-10-22(11-13-26)19-27(30)28-17-14-24(15-18-28)29-16-6-9-25(29)21-31-20-23-7-4-3-5-8-23/h3-5,7-8,10-13,24-25H,2,6,9,14-21H2,1H3/t25-/m1/s1
InChIKeyPNCGJVMKSFRMSD-RUZDIDTESA-N
XLogP4.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.30
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-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 99983850
4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile
CID 86264513
1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 99983777
1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione
CID 99983899
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
(5-methylpyrazin-2-yl)-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 99984013
[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 99983791
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
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110743420

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (CID 100704635) is 2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCC(N3CCC[C@@H]3COCc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is PNCGJVMKSFRMSD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36N2O3/c1-2-32-26-12-10-22(11-13-26)19-27(30)28-17-14-24(15-18-28)29-16-6-9-25(29)21-31-20-23-7-4-3-5-8-23/h3-5,7-8,10-13,24-25H,2,6,9,14-21H2,1H3/t25-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 436.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 100704635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).