2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride

C21H31ClN2O3 — CID 22362370

IUPAC2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCN(C(=O)c2ccc(CCC3CCNCC3)cc2)CC1
InChIInChI=1S/C21H30N2O3.ClH/c24-20(25)15-18-9-13-23(14-10-18)21(26)19-5-3-16(4-6-19)1-2-17-7-11-22-12-8-17;/h3-6,17-18,22H,1-2,7-15H2,(H,24,25);1H
InChIKeyBLGYBLAWFHEZJS-UHFFFAOYSA-N
MW394.94 g/mol
LogP3.37
Rot. Bonds6

About 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride

2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride (PubChem CID 22362370) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride
PubChem CID22362370
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCN(C(=O)c2ccc(CCC3CCNCC3)cc2)CC1
InChIInChI=1S/C21H30N2O3.ClH/c24-20(25)15-18-9-13-23(14-10-18)21(26)19-5-3-16(4-6-19)1-2-17-7-11-22-12-8-17;/h3-6,17-18,22H,1-2,7-15H2,(H,24,25);1H
InChIKeyBLGYBLAWFHEZJS-UHFFFAOYSA-N
XLogP3.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 22362311
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
CID 126844922
(4-aminophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone;hydrochloride
CID 119698759
2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetic acid
CID 79614725
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
2-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetic acid
CID 79615008
1-(4-benzoylpiperazin-1-yl)-2-piperidin-4-ylethanone;hydrochloride
CID 119683440
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119275901
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
CID 119178245
2-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
CID 79612502
morpholin-4-yl-[4-(piperidin-4-ylmethyl)phenyl]methanone;hydrochloride
CID 18539099

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride (CID 22362370) is 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1CCN(C(=O)c2ccc(CCC3CCNCC3)cc2)CC1.
What is the InChIKey of 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride?
The InChIKey is BLGYBLAWFHEZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.ClH/c24-20(25)15-18-9-13-23(14-10-18)21(26)19-5-3-16(4-6-19)1-2-17-7-11-22-12-8-17;/h3-6,17-18,22H,1-2,7-15H2,(H,24,25);1H.
What are the key properties of 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride?
2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 394.94 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 22362370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).