1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one

C19H30N2O — CID 91049311

IUPAC1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C19H30N2O/c1-15(2)14-18(22)21-12-10-20(11-13-21)17-9-7-6-8-16(17)19(3,4)5/h6-9,15H,10-14H2,1-5H3
InChIKeyHZASKIJWDIAACP-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.68
Rot. Bonds3

About 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one

1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 91049311) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID91049311
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C19H30N2O/c1-15(2)14-18(22)21-12-10-20(11-13-21)17-9-7-6-8-16(17)19(3,4)5/h6-9,15H,10-14H2,1-5H3
InChIKeyHZASKIJWDIAACP-UHFFFAOYSA-N
XLogP3.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113076496
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
2-[[4-(2-tert-butylphenyl)piperazine-1-carbonyl]amino]acetic acid
CID 46931248
[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
N-benzyl-2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 66751325
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate
CID 66792847
[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl] acetate
CID 87135051
N-butyl-4-(2-tert-butylphenyl)piperazine-1-carboxamide
CID 113103888
4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide
CID 66792788
4-(2-tert-butylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106291
[4-(2-tert-butylphenyl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 66751030

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one (CID 91049311) is 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(c2ccccc2C(C)(C)C)CC1.
What is the InChIKey of 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is HZASKIJWDIAACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-15(2)14-18(22)21-12-10-20(11-13-21)17-9-7-6-8-16(17)19(3,4)5/h6-9,15H,10-14H2,1-5H3.
What are the key properties of 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one?
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 302.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 91049311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).