2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid

C17H25N3O3 — CID 50782545

IUPAC2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(N2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C17H25N3O3/c1-12(2)10-16(21)18-15-5-4-13(11-14(15)17(22)23)20-8-6-19(3)7-9-20/h4-5,11-12H,6-10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyMXUYLDOYMVAKDY-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.12
Rot. Bonds5

About 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid

2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 50782545) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID50782545
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(N2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C17H25N3O3/c1-12(2)10-16(21)18-15-5-4-13(11-14(15)17(22)23)20-8-6-19(3)7-9-20/h4-5,11-12H,6-10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyMXUYLDOYMVAKDY-UHFFFAOYSA-N
XLogP2.12
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 95054173
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782928
5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50782266
N-[2-benzoyl-4-(4-methylpiperazin-1-yl)phenyl]-2,2-dimethylpropanamide
CID 18185371
5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
CID 50782827
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid (CID 50782545) is 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid is CC(C)CC(=O)Nc1ccc(N2CCN(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is MXUYLDOYMVAKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12(2)10-16(21)18-15-5-4-13(11-14(15)17(22)23)20-8-6-19(3)7-9-20/h4-5,11-12H,6-10H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid?
2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 319.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50782545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).