[3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone

C18H28N2O — CID 129260192

IUPAC[3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone
SMILESCCC(C)CN1CCN(C(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C18H28N2O/c1-5-15(2)13-20-12-11-19(14-18(20,3)4)17(21)16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3
InChIKeyPZRRWUXVAZUVHE-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.27
Rot. Bonds4

About [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone

[3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone (PubChem CID 129260192) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone
PubChem CID129260192
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name[3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone
SMILESCCC(C)CN1CCN(C(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C18H28N2O/c1-5-15(2)13-20-12-11-19(14-18(20,3)4)17(21)16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3
InChIKeyPZRRWUXVAZUVHE-UHFFFAOYSA-N
XLogP3.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone (CID 129260192) is [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone is CCC(C)CN1CCN(C(=O)c2ccccc2)CC1(C)C.
What is the InChIKey of [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is PZRRWUXVAZUVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-5-15(2)13-20-12-11-19(14-18(20,3)4)17(21)16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3.
What are the key properties of [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone?
[3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 288.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 129260192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).