[4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone

C22H28N2O2 — CID 2999452

IUPAC[4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H28N2O2/c25-20(19-4-2-1-3-5-19)23-6-8-24(9-7-23)21(26)22-13-16-10-17(14-22)12-18(11-16)15-22/h1-5,16-18H,6-15H2
InChIKeyGPWQCFMPPCQWRK-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.19
Rot. Bonds2

About [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone

[4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 2999452) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone
PubChem CID2999452
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H28N2O2/c25-20(19-4-2-1-3-5-19)23-6-8-24(9-7-23)21(26)22-13-16-10-17(14-22)12-18(11-16)15-22/h1-5,16-18H,6-15H2
InChIKeyGPWQCFMPPCQWRK-UHFFFAOYSA-N
XLogP3.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone (CID 2999452) is [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is GPWQCFMPPCQWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-20(19-4-2-1-3-5-19)23-6-8-24(9-7-23)21(26)22-13-16-10-17(14-22)12-18(11-16)15-22/h1-5,16-18H,6-15H2.
What are the key properties of [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone?
[4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 352.48 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 2999452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).