1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one

C17H28N2O — CID 70456123

IUPAC1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one
SMILESCC(=O)CC1=C(N2CCN(C)CC2)C(C)C(C)(C)C=C1
InChIInChI=1S/C17H28N2O/c1-13(20)12-15-6-7-17(3,4)14(2)16(15)19-10-8-18(5)9-11-19/h6-7,14H,8-12H2,1-5H3
InChIKeyZCUYDZGEBZZBPF-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.70
Rot. Bonds3

About 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one

1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one (PubChem CID 70456123) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one
PubChem CID70456123
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one
SMILESCC(=O)CC1=C(N2CCN(C)CC2)C(C)C(C)(C)C=C1
InChIInChI=1S/C17H28N2O/c1-13(20)12-15-6-7-17(3,4)14(2)16(15)19-10-8-18(5)9-11-19/h6-7,14H,8-12H2,1-5H3
InChIKeyZCUYDZGEBZZBPF-UHFFFAOYSA-N
XLogP2.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4,4-Trimethyl-2-piperidin-1-ylcyclohexa-1,5-dien-1-yl)propan-2-one
CID 70455594
1-[2-(Dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one
CID 70456447
1-[4-[4-(2,6-Dimethylhept-5-enyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]ethanone
CID 144544482

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one?
The IUPAC name of 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one (CID 70456123) is 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one.
What is the SMILES notation for 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one?
The canonical SMILES for 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one is CC(=O)CC1=C(N2CCN(C)CC2)C(C)C(C)(C)C=C1.
What is the InChIKey of 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one?
The InChIKey is ZCUYDZGEBZZBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(20)12-15-6-7-17(3,4)14(2)16(15)19-10-8-18(5)9-11-19/h6-7,14H,8-12H2,1-5H3.
What are the key properties of 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one?
1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one has a molecular weight of 276.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,4-trimethyl-2-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]propan-2-one is sourced from PubChem (CID 70456123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).