(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone

C23H28ClNO4 — CID 45251096

IUPAC(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone
SMILESCCOc1ccc(CN2CCCC(C(=O)c3cc(Cl)ccc3OC)C2)cc1CO
InChIInChI=1S/C23H28ClNO4/c1-3-29-21-8-6-16(11-18(21)15-26)13-25-10-4-5-17(14-25)23(27)20-12-19(24)7-9-22(20)28-2/h6-9,11-12,17,26H,3-5,10,13-15H2,1-2H3
InChIKeyJRBDLCTVCPPVCR-UHFFFAOYSA-N
MW417.93 g/mol
LogP4.33
Rot. Bonds8

About (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone

(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone (PubChem CID 45251096) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone
PubChem CID45251096
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone
SMILESCCOc1ccc(CN2CCCC(C(=O)c3cc(Cl)ccc3OC)C2)cc1CO
InChIInChI=1S/C23H28ClNO4/c1-3-29-21-8-6-16(11-18(21)15-26)13-25-10-4-5-17(14-25)23(27)20-12-19(24)7-9-22(20)28-2/h6-9,11-12,17,26H,3-5,10,13-15H2,1-2H3
InChIKeyJRBDLCTVCPPVCR-UHFFFAOYSA-N
XLogP4.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone with MolForge

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Related Compounds

[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42210689
(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 42465955
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
(3-chlorophenyl)-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45240140
(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 26407940
[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-(2,4-dimethoxyphenyl)methanone
CID 26400044
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
1-[3-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 25453186
(4-chloro-2-methylphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25283002
(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone
CID 26331855
(2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25460173

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone (CID 45251096) is (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone is CCOc1ccc(CN2CCCC(C(=O)c3cc(Cl)ccc3OC)C2)cc1CO.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone?
The InChIKey is JRBDLCTVCPPVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-3-29-21-8-6-16(11-18(21)15-26)13-25-10-4-5-17(14-25)23(27)20-12-19(24)7-9-22(20)28-2/h6-9,11-12,17,26H,3-5,10,13-15H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone?
(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone has a molecular weight of 417.93 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45251096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).