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

C21H32ClN3O3 — CID 119331022

IUPAC1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccccc1OC(C)C(=O)N1CCN(C(=O)C2(N)CCCCC2)CC1.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-16-8-4-5-9-18(16)27-17(2)19(25)23-12-14-24(15-13-23)20(26)21(22)10-6-3-7-11-21;/h4-5,8-9,17H,3,6-7,10-15,22H2,1-2H3;1H
InChIKeyNTPYLLIPIKTGLG-UHFFFAOYSA-N
MW409.96 g/mol
LogP2.52
Rot. Bonds4

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

1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride (PubChem CID 119331022) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
PubChem CID119331022
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccccc1OC(C)C(=O)N1CCN(C(=O)C2(N)CCCCC2)CC1.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-16-8-4-5-9-18(16)27-17(2)19(25)23-12-14-24(15-13-23)20(26)21(22)10-6-3-7-11-21;/h4-5,8-9,17H,3,6-7,10-15,22H2,1-2H3;1H
InChIKeyNTPYLLIPIKTGLG-UHFFFAOYSA-N
XLogP2.52
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119331024
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7375104
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
CID 119796826
2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119330992
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 2976964
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 1254913
4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid
CID 129381820
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558
2-(2-methylphenoxy)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 119331005

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride (CID 119331022) is 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride is Cc1ccccc1OC(C)C(=O)N1CCN(C(=O)C2(N)CCCCC2)CC1.Cl.
What is the InChIKey of 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride?
The InChIKey is NTPYLLIPIKTGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.ClH/c1-16-8-4-5-9-18(16)27-17(2)19(25)23-12-14-24(15-13-23)20(26)21(22)10-6-3-7-11-21;/h4-5,8-9,17H,3,6-7,10-15,22H2,1-2H3;1H.
What are the key properties of 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride?
1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119331022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).