4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid

C17H25N3O3 — CID 174785087

IUPAC4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid
SMILESCCCCC1CN(c2ccccc2NC(C)=O)CCN1C(=O)O
InChIInChI=1S/C17H25N3O3/c1-3-4-7-14-12-19(10-11-20(14)17(22)23)16-9-6-5-8-15(16)18-13(2)21/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJJQJTFGEZOJJEL-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.00
Rot. Bonds5

About 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid

4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid (PubChem CID 174785087) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid
PubChem CID174785087
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid
SMILESCCCCC1CN(c2ccccc2NC(C)=O)CCN1C(=O)O
InChIInChI=1S/C17H25N3O3/c1-3-4-7-14-12-19(10-11-20(14)17(22)23)16-9-6-5-8-15(16)18-13(2)21/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJJQJTFGEZOJJEL-UHFFFAOYSA-N
XLogP3.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(aminomethyl)piperidin-1-yl]phenyl]acetamide
CID 68551320
1-(2-acetamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50948586
N-[2-(4-benzoylpiperazin-1-yl)phenyl]hexanamide
CID 2955977
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(methylamino)acetamide
CID 119901038
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2-pentoxyacetamide
CID 110909879
N-[2-(4-ethylpiperazin-1-yl)phenyl]-4-(methylamino)butanamide;trihydrochloride
CID 119901029
2-(benzenesulfonyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3889301
1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 52594776
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]hexanamide
CID 40628480
2-methyl-N-(2-pyrrolidin-1-ylphenyl)pentanamide
CID 78792531
1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid
CID 3059994
4-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
CID 119901069

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid (CID 174785087) is 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid is CCCCC1CN(c2ccccc2NC(C)=O)CCN1C(=O)O.
What is the InChIKey of 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid?
The InChIKey is JJQJTFGEZOJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-4-7-14-12-19(10-11-20(14)17(22)23)16-9-6-5-8-15(16)18-13(2)21/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid?
4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174785087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).