[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride

C20H24Cl2N2O3 — CID 126476891

IUPAC[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)N1CCN(CC(O)COc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O3.ClH/c21-17-7-4-8-19(13-17)26-15-18(24)14-22-9-11-23(12-10-22)20(25)16-5-2-1-3-6-16;/h1-8,13,18,24H,9-12,14-15H2;1H
InChIKeyVLMVKUPVRQMNLP-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.96
Rot. Bonds6

About [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride

[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride (PubChem CID 126476891) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
PubChem CID126476891
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Name[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)N1CCN(CC(O)COc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O3.ClH/c21-17-7-4-8-19(13-17)26-15-18(24)14-22-9-11-23(12-10-22)20(25)16-5-2-1-3-6-16;/h1-8,13,18,24H,9-12,14-15H2;1H
InChIKeyVLMVKUPVRQMNLP-UHFFFAOYSA-N
XLogP2.96
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone
CID 119881234
[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 31591068
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 3144428
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 78849354
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
N-(3-chlorophenyl)-2-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
CID 54170268
(2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride
CID 123132402
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone
CID 98311938
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride?
The IUPAC name of [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride (CID 126476891) is [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride?
The canonical SMILES for [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride is Cl.O=C(c1ccccc1)N1CCN(CC(O)COc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride?
The InChIKey is VLMVKUPVRQMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3.ClH/c21-17-7-4-8-19(13-17)26-15-18(24)14-22-9-11-23(12-10-22)20(25)16-5-2-1-3-6-16;/h1-8,13,18,24H,9-12,14-15H2;1H.
What are the key properties of [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride?
[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride has a molecular weight of 411.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 126476891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).