2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one

C17H24ClNO3 — CID 111434137

IUPAC2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCC(C(C)O)CC2)ccc1Cl
InChIInChI=1S/C17H24ClNO3/c1-11-10-15(4-5-16(11)18)22-13(3)17(21)19-8-6-14(7-9-19)12(2)20/h4-5,10,12-14,20H,6-9H2,1-3H3
InChIKeyTXLHKCBBBBEHEF-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.04
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one

2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one (PubChem CID 111434137) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
PubChem CID111434137
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCC(C(C)O)CC2)ccc1Cl
InChIInChI=1S/C17H24ClNO3/c1-11-10-15(4-5-16(11)18)22-13(3)17(21)19-8-6-14(7-9-19)12(2)20/h4-5,10,12-14,20H,6-9H2,1-3H3
InChIKeyTXLHKCBBBBEHEF-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 17308649
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 115966356
2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434084
(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365846
1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86882172
1-(4-hydroxypiperidin-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 110895183
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
(2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7394041
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 55792554
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119436728

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one (CID 111434137) is 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one is Cc1cc(OC(C)C(=O)N2CCC(C(C)O)CC2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
The InChIKey is TXLHKCBBBBEHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-11-10-15(4-5-16(11)18)22-13(3)17(21)19-8-6-14(7-9-19)12(2)20/h4-5,10,12-14,20H,6-9H2,1-3H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one has a molecular weight of 325.84 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 111434137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).