6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride

C24H36ClN3O4 — CID 10434667

IUPAC6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(CCCNC(=O)C2CC=CCC2C(=O)O)CC1.Cl
InChIInChI=1S/C24H35N3O4.ClH/c1-18(2)31-22-11-6-5-10-21(22)27-16-14-26(15-17-27)13-7-12-25-23(28)19-8-3-4-9-20(19)24(29)30;/h3-6,10-11,18-20H,7-9,12-17H2,1-2H3,(H,25,28)(H,29,30);1H
InChIKeyCMQFHBQSYGUIAN-UHFFFAOYSA-N
MW466.02 g/mol
LogP3.19
Rot. Bonds9

About 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride

6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride (PubChem CID 10434667) has the molecular formula C24H36ClN3O4 and a molecular weight of 466.02 g/mol. Its IUPAC name is 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride
PubChem CID10434667
Molecular FormulaC24H36ClN3O4
Molecular Weight466.02 g/mol
Exact Mass465.24
IUPAC Name6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(CCCNC(=O)C2CC=CCC2C(=O)O)CC1.Cl
InChIInChI=1S/C24H35N3O4.ClH/c1-18(2)31-22-11-6-5-10-21(22)27-16-14-26(15-17-27)13-7-12-25-23(28)19-8-3-4-9-20(19)24(29)30;/h3-6,10-11,18-20H,7-9,12-17H2,1-2H3,(H,25,28)(H,29,30);1H
InChIKeyCMQFHBQSYGUIAN-UHFFFAOYSA-N
XLogP3.19
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.02
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962034
N-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 163493568
6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82036764
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
N-[3-(dimethylamino)propyl]-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113106309
3-methyl-4-(propan-2-ylamino)-1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 11430348
12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride
CID 11670583
1-benzoyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide
CID 75051240
4-(2-propan-2-yloxyphenyl)-N-propylpiperazine-1-carboxamide
CID 113103270
2-(2-oxopiperidin-1-yl)-N-[2-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethyl]acetamide;hydroiodide
CID 10119252
N'-cyclohexyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389613
1-[2-(1-methylpyrrol-2-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 10520288

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride?
The IUPAC name of 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride (CID 10434667) is 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride?
The canonical SMILES for 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride is CC(C)Oc1ccccc1N1CCN(CCCNC(=O)C2CC=CCC2C(=O)O)CC1.Cl.
What is the InChIKey of 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride?
The InChIKey is CMQFHBQSYGUIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4.ClH/c1-18(2)31-22-11-6-5-10-21(22)27-16-14-26(15-17-27)13-7-12-25-23(28)19-8-3-4-9-20(19)24(29)30;/h3-6,10-11,18-20H,7-9,12-17H2,1-2H3,(H,25,28)(H,29,30);1H.
What are the key properties of 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride?
6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride has a molecular weight of 466.02 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 10434667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).