4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid

C17H23N3O4 — CID 122019575

IUPAC4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)C(=O)N1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H23N3O4/c1-12(2)15(21)19-7-9-20(10-8-19)17(24)18-11-13-3-5-14(6-4-13)16(22)23/h3-6,12H,7-11H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyCNMZXEHAKYWMFK-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.39
Rot. Bonds4

About 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid

4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122019575) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122019575
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)C(=O)N1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H23N3O4/c1-12(2)15(21)19-7-9-20(10-8-19)17(24)18-11-13-3-5-14(6-4-13)16(22)23/h3-6,12H,7-11H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyCNMZXEHAKYWMFK-UHFFFAOYSA-N
XLogP1.39
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020724
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122020376
4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019626
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide
CID 138018751
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020881

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid (CID 122019575) is 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid is CC(C)C(=O)N1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CNMZXEHAKYWMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12(2)15(21)19-7-9-20(10-8-19)17(24)18-11-13-3-5-14(6-4-13)16(22)23/h3-6,12H,7-11H2,1-2H3,(H,18,24)(H,22,23).
What are the key properties of 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).