2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride

C23H32Cl2N2O — CID 138111583

IUPAC2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCN1CCN(C(=O)CC2(c3ccc(Cl)cc3)C3CC4CC(C3)CC2C4)CC1.Cl
InChIInChI=1S/C23H31ClN2O.ClH/c1-25-6-8-26(9-7-25)22(27)15-23(18-2-4-21(24)5-3-18)19-11-16-10-17(13-19)14-20(23)12-16;/h2-5,16-17,19-20H,6-15H2,1H3;1H
InChIKeyOFDUXLKHOBQIKG-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.62
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride

2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 138111583) has the molecular formula C23H32Cl2N2O and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID138111583
Molecular FormulaC23H32Cl2N2O
Molecular Weight423.43 g/mol
Exact Mass422.19
IUPAC Name2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCN1CCN(C(=O)CC2(c3ccc(Cl)cc3)C3CC4CC(C3)CC2C4)CC1.Cl
InChIInChI=1S/C23H31ClN2O.ClH/c1-25-6-8-26(9-7-25)22(27)15-23(18-2-4-21(24)5-3-18)19-11-16-10-17(13-19)14-20(23)12-16;/h2-5,16-17,19-20H,6-15H2,1H3;1H
InChIKeyOFDUXLKHOBQIKG-UHFFFAOYSA-N
XLogP4.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide
CID 87778774
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone
CID 59336956
1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one
CID 22609679
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337152
methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
CID 24945562
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9272919
N-(4-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113171492
1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 125005724
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112799963
2-(4-chlorophenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121032003
2-[1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 6734032

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (CID 138111583) is 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride is CN1CCN(C(=O)CC2(c3ccc(Cl)cc3)C3CC4CC(C3)CC2C4)CC1.Cl.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is OFDUXLKHOBQIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O.ClH/c1-25-6-8-26(9-7-25)22(27)15-23(18-2-4-21(24)5-3-18)19-11-16-10-17(13-19)14-20(23)12-16;/h2-5,16-17,19-20H,6-15H2,1H3;1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 423.43 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 138111583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).