1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone

C24H32N2O2 — CID 46585088

IUPAC1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H32N2O2/c1-17-4-2-3-5-21(17)13-22(27)25-6-8-26(9-7-25)23(28)24-14-18-10-19(15-24)12-20(11-18)16-24/h2-5,18-20H,6-16H2,1H3
InChIKeyKXOCTVACTYCVTG-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.42
Rot. Bonds3

About 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 46585088) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID46585088
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H32N2O2/c1-17-4-2-3-5-21(17)13-22(27)25-6-8-26(9-7-25)23(28)24-14-18-10-19(15-24)12-20(11-18)16-24/h2-5,18-20H,6-16H2,1H3
InChIKeyKXOCTVACTYCVTG-UHFFFAOYSA-N
XLogP3.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365770
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 80706813
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
CID 120929572
N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 34739578
phenyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 51294878
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698

Frequently Asked Questions

What is the IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone (CID 46585088) is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is KXOCTVACTYCVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-17-4-2-3-5-21(17)13-22(27)25-6-8-26(9-7-25)23(28)24-14-18-10-19(15-24)12-20(11-18)16-24/h2-5,18-20H,6-16H2,1H3.
What are the key properties of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 380.53 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 46585088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).