(5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone

C17H25ClN2O3 — CID 56779930

IUPAC(5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
SMILESCC(O)CN1CCN(C(=O)c2cc(Cl)ccc2OC(C)C)CC1
InChIInChI=1S/C17H25ClN2O3/c1-12(2)23-16-5-4-14(18)10-15(16)17(22)20-8-6-19(7-9-20)11-13(3)21/h4-5,10,12-13,21H,6-9,11H2,1-3H3
InChIKeyJZJKJFJCBMIFHB-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.27
Rot. Bonds5

About (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone

(5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone (PubChem CID 56779930) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
PubChem CID56779930
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name(5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
SMILESCC(O)CN1CCN(C(=O)c2cc(Cl)ccc2OC(C)C)CC1
InChIInChI=1S/C17H25ClN2O3/c1-12(2)23-16-5-4-14(18)10-15(16)17(22)20-8-6-19(7-9-20)11-13(3)21/h4-5,10,12-13,21H,6-9,11H2,1-3H3
InChIKeyJZJKJFJCBMIFHB-UHFFFAOYSA-N
XLogP2.27
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dichlorophenyl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337497
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
(5-chloro-2-propan-2-yloxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644440
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
(2,4-dichlorophenyl)-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]methanone
CID 78866935
1-[4-(5-chloro-2-propan-2-yloxybenzoyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520625
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
CID 124611154
1-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 93192409
(3-aminopyrrolidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 119482552
[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202
(5-chloro-2-propan-2-yloxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576533
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120803960

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone (CID 56779930) is (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone is CC(O)CN1CCN(C(=O)c2cc(Cl)ccc2OC(C)C)CC1.
What is the InChIKey of (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?
The InChIKey is JZJKJFJCBMIFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-12(2)23-16-5-4-14(18)10-15(16)17(22)20-8-6-19(7-9-20)11-13(3)21/h4-5,10,12-13,21H,6-9,11H2,1-3H3.
What are the key properties of (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?
(5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone has a molecular weight of 340.85 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56779930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).