[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone

C25H26N2O3 — CID 39688623

IUPAC[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCC[C@@H]2c2ccccc2)ccc1OCc1cccnc1
InChIInChI=1S/C25H26N2O3/c1-2-29-24-16-21(12-13-23(24)30-18-19-8-6-14-26-17-19)25(28)27-15-7-11-22(27)20-9-4-3-5-10-20/h3-6,8-10,12-14,16-17,22H,2,7,11,15,18H2,1H3/t22-/m1/s1
InChIKeyDUSYWRFXKDHJNT-JOCHJYFZSA-N
MW402.49 g/mol
LogP5.04
Rot. Bonds7

About [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone

[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone (PubChem CID 39688623) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
PubChem CID39688623
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCC[C@@H]2c2ccccc2)ccc1OCc1cccnc1
InChIInChI=1S/C25H26N2O3/c1-2-29-24-16-21(12-13-23(24)30-18-19-8-6-14-26-17-19)25(28)27-15-7-11-22(27)20-9-4-3-5-10-20/h3-6,8-10,12-14,16-17,22H,2,7,11,15,18H2,1H3/t22-/m1/s1
InChIKeyDUSYWRFXKDHJNT-JOCHJYFZSA-N
XLogP5.04
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124573443
(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119374059
N-benzyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 30838266
[2-(4-chlorophenyl)pyrrolidin-1-yl]-[4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 43060389
(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125148741
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
CID 46588457
N-cyclohexyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 138996096
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46671432
[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480
(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
CID 125120497
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 120819680
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 96542506

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone (CID 39688623) is [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone is CCOc1cc(C(=O)N2CCC[C@@H]2c2ccccc2)ccc1OCc1cccnc1.
What is the InChIKey of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone?
The InChIKey is DUSYWRFXKDHJNT-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-2-29-24-16-21(12-13-23(24)30-18-19-8-6-14-26-17-19)25(28)27-15-7-11-22(27)20-9-4-3-5-10-20/h3-6,8-10,12-14,16-17,22H,2,7,11,15,18H2,1H3/t22-/m1/s1.
What are the key properties of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone?
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone has a molecular weight of 402.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 39688623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).