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

C27H36ClN3O4 — CID 110081914

IUPAC2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
SMILESCc1cncc(CN2CCOC(COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)c1
InChIInChI=1S/C27H36ClN3O4/c1-19-10-22(15-29-14-19)16-30-8-9-35-27(17-30,13-25(33)31-6-4-23(32)5-7-31)18-34-24-11-20(2)26(28)21(3)12-24/h10-12,14-15,23,32H,4-9,13,16-18H2,1-3H3
InChIKeyIOWWKTRBVBOPRG-UHFFFAOYSA-N
MW502.06 g/mol
LogP3.68
Rot. Bonds7

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

2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 110081914) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
PubChem CID110081914
Molecular FormulaC27H36ClN3O4
Molecular Weight502.06 g/mol
Exact Mass501.24
IUPAC Name2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
SMILESCc1cncc(CN2CCOC(COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)c1
InChIInChI=1S/C27H36ClN3O4/c1-19-10-22(15-29-14-19)16-30-8-9-35-27(17-30,13-25(33)31-6-4-23(32)5-7-31)18-34-24-11-20(2)26(28)21(3)12-24/h10-12,14-15,23,32H,4-9,13,16-18H2,1-3H3
InChIKeyIOWWKTRBVBOPRG-UHFFFAOYSA-N
XLogP3.68
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 110081912
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081818
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
2-[(2R)-2-[(3-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]acetamide
CID 124992315
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-fluorophenoxy)methyl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082173
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025465
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025464

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)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-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (CID 110081914) is 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)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-3-pyridinyl)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-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is Cc1cncc(CN2CCOC(COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)c1.
What is the InChIKey of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is IOWWKTRBVBOPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-19-10-22(15-29-14-19)16-30-8-9-35-27(17-30,13-25(33)31-6-4-23(32)5-7-31)18-34-24-11-20(2)26(28)21(3)12-24/h10-12,14-15,23,32H,4-9,13,16-18H2,1-3H3.
What are the key properties of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 502.06 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 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-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 110081914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).