1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one

C24H35ClN2O4 — CID 132767334

IUPAC1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CN(C(=O)CC(C)C)CCO2)ccc1Cl
InChIInChI=1S/C24H35ClN2O4/c1-18(2)13-22(28)27-11-12-31-24(16-27,15-23(29)26-9-5-4-6-10-26)17-30-20-7-8-21(25)19(3)14-20/h7-8,14,18H,4-6,9-13,15-17H2,1-3H3
InChIKeyBYHBALWRHXRBCN-UHFFFAOYSA-N
MW451.01 g/mol
LogP4.07
Rot. Bonds7

About 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one

1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one (PubChem CID 132767334) has the molecular formula C24H35ClN2O4 and a molecular weight of 451.01 g/mol. Its IUPAC name is 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one
PubChem CID132767334
Molecular FormulaC24H35ClN2O4
Molecular Weight451.01 g/mol
Exact Mass450.23
IUPAC Name1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CN(C(=O)CC(C)C)CCO2)ccc1Cl
InChIInChI=1S/C24H35ClN2O4/c1-18(2)13-22(28)27-11-12-31-24(16-27,15-23(29)26-9-5-4-6-10-26)17-30-20-7-8-21(25)19(3)14-20/h7-8,14,18H,4-6,9-13,15-17H2,1-3H3
InChIKeyBYHBALWRHXRBCN-UHFFFAOYSA-N
XLogP4.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-cyclopentylpropan-1-one
CID 132768348
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(2-methylphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769134
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769326
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132768683
1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]pentan-1-one
CID 110081354
1-[(2R)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-ethylbutan-1-one
CID 124975511
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4-fluoro-N-methylanilino)propan-1-one
CID 132769464
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one
CID 132769468
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769441
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one (CID 132767334) is 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one is Cc1cc(OCC2(CC(=O)N3CCCCC3)CN(C(=O)CC(C)C)CCO2)ccc1Cl.
What is the InChIKey of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one?
The InChIKey is BYHBALWRHXRBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O4/c1-18(2)13-22(28)27-11-12-31-24(16-27,15-23(29)26-9-5-4-6-10-26)17-30-20-7-8-21(25)19(3)14-20/h7-8,14,18H,4-6,9-13,15-17H2,1-3H3.
What are the key properties of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one?
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one has a molecular weight of 451.01 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 132767334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).