4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide

C17H27N3O — CID 113104199

IUPAC4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCCC(C)N1CCN(C(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H27N3O/c1-5-15(4)19-8-10-20(11-9-19)17(21)18-16-7-6-13(2)14(3)12-16/h6-7,12,15H,5,8-11H2,1-4H3,(H,18,21)
InChIKeyYNQDBFPGRKPQFN-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.25
Rot. Bonds3

About 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide

4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 113104199) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
PubChem CID113104199
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCCC(C)N1CCN(C(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H27N3O/c1-5-15(4)19-8-10-20(11-9-19)17(21)18-16-7-6-13(2)14(3)12-16/h6-7,12,15H,5,8-11H2,1-4H3,(H,18,21)
InChIKeyYNQDBFPGRKPQFN-UHFFFAOYSA-N
XLogP3.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113104196
N-(3-acetamidophenyl)-4-butan-2-ylpiperazine-1-carboxamide
CID 113104244
4-butan-2-yl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113104260
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
4-butan-2-yl-N-[4-(diethylamino)-2-methylphenyl]piperazine-1-carboxamide
CID 113104284
4-(2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111667
N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 97099947
[1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium
CID 4564372
2-[1-[(3,4-dimethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682807
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925
N-(3,4-dimethylphenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110099
N-(3-fluoro-4-methylphenyl)-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
CID 92757467

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide (CID 113104199) is 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide is CCC(C)N1CCN(C(=O)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is YNQDBFPGRKPQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-5-15(4)19-8-10-20(11-9-19)17(21)18-16-7-6-13(2)14(3)12-16/h6-7,12,15H,5,8-11H2,1-4H3,(H,18,21).
What are the key properties of 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113104199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).