[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C19H28ClN3O2 — CID 120620493

IUPAC[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)cc1.Cl
InChIInChI=1S/C19H27N3O2.ClH/c1-14-3-5-16(6-4-14)18(23)21-9-11-22(12-10-21)19(24)17-7-8-20-15(2)13-17;/h3-6,15,17,20H,7-13H2,1-2H3;1H/t15-,17-;/m0./s1
InChIKeyIMEBXMSHMYCEFD-NBLXOJGSSA-N
MW365.91 g/mol
LogP2.09
Rot. Bonds2

About [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120620493) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120620493
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)cc1.Cl
InChIInChI=1S/C19H27N3O2.ClH/c1-14-3-5-16(6-4-14)18(23)21-9-11-22(12-10-21)19(24)17-7-8-20-15(2)13-17;/h3-6,15,17,20H,7-13H2,1-2H3;1H/t15-,17-;/m0./s1
InChIKeyIMEBXMSHMYCEFD-NBLXOJGSSA-N
XLogP2.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-methoxybenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120620656
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120625408
[4-(4-methylphenoxy)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120622997
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120619320
[4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120630519
4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120672880
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617014
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120631483

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120620493) is [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)cc1.Cl.
What is the InChIKey of [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is IMEBXMSHMYCEFD-NBLXOJGSSA-N. The full InChI is InChI=1S/C19H27N3O2.ClH/c1-14-3-5-16(6-4-14)18(23)21-9-11-22(12-10-21)19(24)17-7-8-20-15(2)13-17;/h3-6,15,17,20H,7-13H2,1-2H3;1H/t15-,17-;/m0./s1.
What are the key properties of [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 365.91 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120620493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).