2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C24H33ClN4O3 — CID 110082141

IUPAC2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCOCC3)CCCN(Cc3cnn(C)c3)C2)ccc1Cl
InChIInChI=1S/C24H33ClN4O3/c1-19-12-21(4-5-22(19)25)32-18-24(13-23(30)29-8-10-31-11-9-29)6-3-7-28(17-24)16-20-14-26-27(2)15-20/h4-5,12,14-15H,3,6-11,13,16-18H2,1-2H3
InChIKeyURBCXRQTVSXEDU-UHFFFAOYSA-N
MW461.01 g/mol
LogP3.29
Rot. Bonds7

About 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110082141) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110082141
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Name2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCOCC3)CCCN(Cc3cnn(C)c3)C2)ccc1Cl
InChIInChI=1S/C24H33ClN4O3/c1-19-12-21(4-5-22(19)25)32-18-24(13-23(30)29-8-10-31-11-9-29)6-3-7-28(17-24)16-20-14-26-27(2)15-20/h4-5,12,14-15H,3,6-11,13,16-18H2,1-2H3
InChIKeyURBCXRQTVSXEDU-UHFFFAOYSA-N
XLogP3.29
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124999849
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124999778
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110082137
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124961913
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082071
2-[1-[(1-butyl-3-methylpyrazol-4-yl)methyl]-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082094
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082068
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082075
2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080708
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125000328

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110082141) is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is Cc1cc(OCC2(CC(=O)N3CCOCC3)CCCN(Cc3cnn(C)c3)C2)ccc1Cl.
What is the InChIKey of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is URBCXRQTVSXEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-19-12-21(4-5-22(19)25)32-18-24(13-23(30)29-8-10-31-11-9-29)6-3-7-28(17-24)16-20-14-26-27(2)15-20/h4-5,12,14-15H,3,6-11,13,16-18H2,1-2H3.
What are the key properties of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 461.01 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110082141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).