1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone

C19H30N2O2 — CID 2955840

IUPAC1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1
InChIInChI=1S/C19H30N2O2/c1-14(22)20-4-6-21(7-5-20)16(23)19-10-15-8-17(2,12-19)11-18(3,9-15)13-19/h15H,4-13H2,1-3H3
InChIKeyTXXDFVIPKURLPS-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.67
Rot. Bonds1

About 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone

1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2955840) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone
PubChem CID2955840
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1
InChIInChI=1S/C19H30N2O2/c1-14(22)20-4-6-21(7-5-20)16(23)19-10-15-8-17(2,12-19)11-18(3,9-15)13-19/h15H,4-13H2,1-3H3
InChIKeyTXXDFVIPKURLPS-UHFFFAOYSA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone (CID 2955840) is 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is TXXDFVIPKURLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-14(22)20-4-6-21(7-5-20)16(23)19-10-15-8-17(2,12-19)11-18(3,9-15)13-19/h15H,4-13H2,1-3H3.
What are the key properties of 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone?
1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 318.46 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2955840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).