4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid

C17H25N3O3 — CID 122021060

IUPAC4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC(C)C1CN(C)CCN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H25N3O3/c1-12(2)15-11-19(3)8-9-20(15)17(23)18-10-13-4-6-14(7-5-13)16(21)22/h4-7,12,15H,8-11H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyDFYPSVGWMOAAIL-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.87
Rot. Bonds4

About 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid

4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 122021060) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID122021060
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC(C)C1CN(C)CCN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H25N3O3/c1-12(2)15-11-19(3)8-9-20(15)17(23)18-10-13-4-6-14(7-5-13)16(21)22/h4-7,12,15H,8-11H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyDFYPSVGWMOAAIL-UHFFFAOYSA-N
XLogP1.87
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019638
4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020325
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122021125
4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122020376
4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020881
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide
CID 136577422
4-[[[4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020724
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid (CID 122021060) is 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid is CC(C)C1CN(C)CCN1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is DFYPSVGWMOAAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12(2)15-11-19(3)8-9-20(15)17(23)18-10-13-4-6-14(7-5-13)16(21)22/h4-7,12,15H,8-11H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 319.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122021060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).