2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride

C20H30ClN3O3 — CID 119330992

IUPAC2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCc1ccccc1OC(C)C(=O)N1CCN(C(=O)C2CCCCN2)CC1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-15-7-3-4-9-18(15)26-16(2)19(24)22-11-13-23(14-12-22)20(25)17-8-5-6-10-21-17;/h3-4,7,9,16-17,21H,5-6,8,10-14H2,1-2H3;1H
InChIKeyNKZCBZHWWGFBKV-UHFFFAOYSA-N
MW395.93 g/mol
LogP2.00
Rot. Bonds4

About 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride

2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 119330992) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID119330992
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCc1ccccc1OC(C)C(=O)N1CCN(C(=O)C2CCCCN2)CC1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-15-7-3-4-9-18(15)26-16(2)19(24)22-11-13-23(14-12-22)20(25)17-8-5-6-10-21-17;/h3-4,7,9,16-17,21H,5-6,8,10-14H2,1-2H3;1H
InChIKeyNKZCBZHWWGFBKV-UHFFFAOYSA-N
XLogP2.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenoxy)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 119331005
1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
CID 119796826
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119311727
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119311728
2-methyl-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119269718
(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119331024
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-piperidin-2-ylmethanone
CID 119278778
2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119297843
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 57442735
1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
CID 119331022
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7375104
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93266197

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 119330992) is 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride is Cc1ccccc1OC(C)C(=O)N1CCN(C(=O)C2CCCCN2)CC1.Cl.
What is the InChIKey of 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is NKZCBZHWWGFBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-15-7-3-4-9-18(15)26-16(2)19(24)22-11-13-23(14-12-22)20(25)17-8-5-6-10-21-17;/h3-4,7,9,16-17,21H,5-6,8,10-14H2,1-2H3;1H.
What are the key properties of 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride?
2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119330992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).