3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride

C22H33ClN2O3 — CID 67844628

IUPAC3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride
SMILESCN(C(=O)c1ccc(C2CCNCC2)cc1)C1CCC(CCC(=O)O)CC1.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-24(20-9-2-16(3-10-20)4-11-21(25)26)22(27)19-7-5-17(6-8-19)18-12-14-23-15-13-18;/h5-8,16,18,20,23H,2-4,9-15H2,1H3,(H,25,26);1H
InChIKeyBBKLJLHHORBVAA-UHFFFAOYSA-N
MW408.97 g/mol
LogP4.07
Rot. Bonds6

About 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride

3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride (PubChem CID 67844628) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride
PubChem CID67844628
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Name3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride
SMILESCN(C(=O)c1ccc(C2CCNCC2)cc1)C1CCC(CCC(=O)O)CC1.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-24(20-9-2-16(3-10-20)4-11-21(25)26)22(27)19-7-5-17(6-8-19)18-12-14-23-15-13-18;/h5-8,16,18,20,23H,2-4,9-15H2,1H3,(H,25,26);1H
InChIKeyBBKLJLHHORBVAA-UHFFFAOYSA-N
XLogP4.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride (CID 67844628) is 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride is CN(C(=O)c1ccc(C2CCNCC2)cc1)C1CCC(CCC(=O)O)CC1.Cl.
What is the InChIKey of 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride?
The InChIKey is BBKLJLHHORBVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.ClH/c1-24(20-9-2-16(3-10-20)4-11-21(25)26)22(27)19-7-5-17(6-8-19)18-12-14-23-15-13-18;/h5-8,16,18,20,23H,2-4,9-15H2,1H3,(H,25,26);1H.
What are the key properties of 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride?
3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride has a molecular weight of 408.97 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride is sourced from PubChem (CID 67844628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).