2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

C25H35ClN4O4 — CID 110081912

IUPAC2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
SMILESCc1cc(OCC2(CC(=O)N3CCC(O)CC3)CN(Cc3cn[nH]c3C)CCO2)cc(C)c1Cl
InChIInChI=1S/C25H35ClN4O4/c1-17-10-22(11-18(2)24(17)26)33-16-25(12-23(32)30-6-4-21(31)5-7-30)15-29(8-9-34-25)14-20-13-27-28-19(20)3/h10-11,13,21,31H,4-9,12,14-16H2,1-3H3,(H,27,28)
InChIKeyOALMZWXTBAZNCC-UHFFFAOYSA-N
MW491.03 g/mol
LogP3.01
Rot. Bonds7

About 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 110081912) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
PubChem CID110081912
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC Name2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
SMILESCc1cc(OCC2(CC(=O)N3CCC(O)CC3)CN(Cc3cn[nH]c3C)CCO2)cc(C)c1Cl
InChIInChI=1S/C25H35ClN4O4/c1-17-10-22(11-18(2)24(17)26)33-16-25(12-23(32)30-6-4-21(31)5-7-30)15-29(8-9-34-25)14-20-13-27-28-19(20)3/h10-11,13,21,31H,4-9,12,14-16H2,1-3H3,(H,27,28)
InChIKeyOALMZWXTBAZNCC-UHFFFAOYSA-N
XLogP3.01
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 110081914
2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(3-methyl-2-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 110081931
2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 110081928
2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 124988417
N-[1-[2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]acetyl]piperidin-4-yl]acetamide
CID 132768375
N-[1-[2-[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2-[(4-chloro-3,5-dimethylphenoxy)methyl]morpholin-2-yl]acetyl]piperidin-4-yl]acetamide
CID 132769639
2-[2-[(4-chlorophenoxy)methyl]-4-[(2-hydroxy-5-methylphenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132767978
2-[2-[(4-chlorophenoxy)methyl]-4-[(2,5-difluorophenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773624
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025464
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025465
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081818
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 110081801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (CID 110081912) is 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is Cc1cc(OCC2(CC(=O)N3CCC(O)CC3)CN(Cc3cn[nH]c3C)CCO2)cc(C)c1Cl.
What is the InChIKey of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is OALMZWXTBAZNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c1-17-10-22(11-18(2)24(17)26)33-16-25(12-23(32)30-6-4-21(31)5-7-30)15-29(8-9-34-25)14-20-13-27-28-19(20)3/h10-11,13,21,31H,4-9,12,14-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 491.03 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 110081912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).