methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride

C22H33ClN2O3 — CID 22362311

IUPACmethyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
SMILESCOC(=O)CC1CCN(C(=O)c2ccc(CCC3CCNCC3)cc2)CC1.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-27-21(25)16-19-10-14-24(15-11-19)22(26)20-6-4-17(5-7-20)2-3-18-8-12-23-13-9-18;/h4-7,18-19,23H,2-3,8-16H2,1H3;1H
InChIKeyKGTMHESHAGYUJD-UHFFFAOYSA-N
MW408.97 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride

methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride (PubChem CID 22362311) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
PubChem CID22362311
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Namemethyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
SMILESCOC(=O)CC1CCN(C(=O)c2ccc(CCC3CCNCC3)cc2)CC1.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-27-21(25)16-19-10-14-24(15-11-19)22(26)20-6-4-17(5-7-20)2-3-18-8-12-23-13-9-18;/h4-7,18-19,23H,2-3,8-16H2,1H3;1H
InChIKeyKGTMHESHAGYUJD-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetic acid;hydrochloride
CID 22362370
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119275901
methyl 2-[1-[4-(2-pyridin-4-ylethenyl)benzoyl]piperidin-4-yl]acetate
CID 67800629
2-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]phenoxy]acetamide
CID 17409629
methyl 2-[1-[4-[5-(aminomethyl)-2-pyridinyl]benzoyl]piperidin-4-yl]acetate
CID 19419547
[4-(methylaminomethyl)piperidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119546057
(4-aminophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone;hydrochloride
CID 119698759
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
CID 126844922
[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]methylurea
CID 25492389
N-ethyl-4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]benzenesulfonamide
CID 46808163
N-[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 24567090
(2-methoxyphenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 24720426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride (CID 22362311) is methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride is COC(=O)CC1CCN(C(=O)c2ccc(CCC3CCNCC3)cc2)CC1.Cl.
What is the InChIKey of methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride?
The InChIKey is KGTMHESHAGYUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.ClH/c1-27-21(25)16-19-10-14-24(15-11-19)22(26)20-6-4-17(5-7-20)2-3-18-8-12-23-13-9-18;/h4-7,18-19,23H,2-3,8-16H2,1H3;1H.
What are the key properties of methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride?
methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride has a molecular weight of 408.97 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride is sourced from PubChem (CID 22362311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).