1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one

C17H24ClNO3 — CID 111112283

IUPAC1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one
SMILESCCOC(C)C(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClNO3/c1-3-22-12(2)17(21)19-10-8-14(9-11-19)16(20)13-4-6-15(18)7-5-13/h4-7,12,14,16,20H,3,8-11H2,1-2H3
InChIKeyYWTKLEUFOFHOHM-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.04
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one

1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one (PubChem CID 111112283) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one
PubChem CID111112283
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one
SMILESCCOC(C)C(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClNO3/c1-3-22-12(2)17(21)19-10-8-14(9-11-19)16(20)13-4-6-15(18)7-5-13/h4-7,12,14,16,20H,3,8-11H2,1-2H3
InChIKeyYWTKLEUFOFHOHM-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-one
CID 119321782
4-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pentan-1-one
CID 120562532
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119321787
2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119321789
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 110885318
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-cyclopentylethanone
CID 111112309
4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide
CID 111111196
2-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
CID 119135422
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 111112247
2-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylpropanamide
CID 111111278
2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
CID 111434247

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one (CID 111112283) is 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one is CCOC(C)C(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one?
The InChIKey is YWTKLEUFOFHOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-3-22-12(2)17(21)19-10-8-14(9-11-19)16(20)13-4-6-15(18)7-5-13/h4-7,12,14,16,20H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one?
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one has a molecular weight of 325.84 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one is sourced from PubChem (CID 111112283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).