1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride

C20H30ClN3O3 — CID 119796826

IUPAC1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccccc1OC(C)C(=O)N1CCN(C(=O)C2CCC(N)C2)CC1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-14-5-3-4-6-18(14)26-15(2)19(24)22-9-11-23(12-10-22)20(25)16-7-8-17(21)13-16;/h3-6,15-17H,7-13,21H2,1-2H3;1H
InChIKeyAPZBWCWVYXBPBZ-UHFFFAOYSA-N
MW395.93 g/mol
LogP1.98
Rot. Bonds4

About 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride

1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride (PubChem CID 119796826) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
PubChem CID119796826
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccccc1OC(C)C(=O)N1CCN(C(=O)C2CCC(N)C2)CC1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-14-5-3-4-6-18(14)26-15(2)19(24)22-9-11-23(12-10-22)20(25)16-7-8-17(21)13-16;/h3-6,15-17H,7-13,21H2,1-2H3;1H
InChIKeyAPZBWCWVYXBPBZ-UHFFFAOYSA-N
XLogP1.98
TPSA75.87 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 ≤ 51.98
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
(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119331024
2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119330992
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
(3-aminocyclopentyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703712
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
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 1254913
2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 2976964
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride (CID 119796826) is 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride is Cc1ccccc1OC(C)C(=O)N1CCN(C(=O)C2CCC(N)C2)CC1.Cl.
What is the InChIKey of 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride?
The InChIKey is APZBWCWVYXBPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-14-5-3-4-6-18(14)26-15(2)19(24)22-9-11-23(12-10-22)20(25)16-7-8-17(21)13-16;/h3-6,15-17H,7-13,21H2,1-2H3;1H.
What are the key properties of 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride?
1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119796826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).