5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride

C23H36ClN3O2 — CID 51057105

IUPAC5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCOC(C)C(=O)N1CCN(CCCC(C#N)(c2ccccc2C)C(C)C)CC1.Cl
InChIInChI=1S/C23H35N3O2.ClH/c1-18(2)23(17-24,21-10-7-6-9-19(21)3)11-8-12-25-13-15-26(16-14-25)22(27)20(4)28-5;/h6-7,9-10,18,20H,8,11-16H2,1-5H3;1H
InChIKeyASLIFDSWOMWGDN-UHFFFAOYSA-N
MW422.01 g/mol
LogP3.79
Rot. Bonds8

About 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride

5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride (PubChem CID 51057105) has the molecular formula C23H36ClN3O2 and a molecular weight of 422.01 g/mol. Its IUPAC name is 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride.

Molecular Properties

Compound Name5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
PubChem CID51057105
Molecular FormulaC23H36ClN3O2
Molecular Weight422.01 g/mol
Exact Mass421.25
IUPAC Name5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCOC(C)C(=O)N1CCN(CCCC(C#N)(c2ccccc2C)C(C)C)CC1.Cl
InChIInChI=1S/C23H35N3O2.ClH/c1-18(2)23(17-24,21-10-7-6-9-19(21)3)11-8-12-25-13-15-26(16-14-25)22(27)20(4)28-5;/h6-7,9-10,18,20H,8,11-16H2,1-5H3;1H
InChIKeyASLIFDSWOMWGDN-UHFFFAOYSA-N
XLogP3.79
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.01
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
The IUPAC name of 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride (CID 51057105) is 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride.
What is the SMILES notation for 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
The canonical SMILES for 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride is COC(C)C(=O)N1CCN(CCCC(C#N)(c2ccccc2C)C(C)C)CC1.Cl.
What is the InChIKey of 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
The InChIKey is ASLIFDSWOMWGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2.ClH/c1-18(2)23(17-24,21-10-7-6-9-19(21)3)11-8-12-25-13-15-26(16-14-25)22(27)20(4)28-5;/h6-7,9-10,18,20H,8,11-16H2,1-5H3;1H.
What are the key properties of 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride has a molecular weight of 422.01 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride is sourced from PubChem (CID 51057105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).