4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid

C23H29N3O3 — CID 122020879

IUPAC4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCCCC1CN(C(=O)NCc2ccc(C(=O)O)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H29N3O3/c1-2-6-21-17-26(14-13-25(21)16-19-7-4-3-5-8-19)23(29)24-15-18-9-11-20(12-10-18)22(27)28/h3-5,7-12,21H,2,6,13-17H2,1H3,(H,24,29)(H,27,28)
InChIKeyIYCYKVBHVQYPQG-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.58
Rot. Bonds7

About 4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid

4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 122020879) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID122020879
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCCCC1CN(C(=O)NCc2ccc(C(=O)O)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H29N3O3/c1-2-6-21-17-26(14-13-25(21)16-19-7-4-3-5-8-19)23(29)24-15-18-9-11-20(12-10-18)22(27)28/h3-5,7-12,21H,2,6,13-17H2,1H3,(H,24,29)(H,27,28)
InChIKeyIYCYKVBHVQYPQG-UHFFFAOYSA-N
XLogP3.58
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 122017912
4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020404
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019923
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
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-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid (CID 122020879) is 4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid is CCCC1CN(C(=O)NCc2ccc(C(=O)O)cc2)CCN1Cc1ccccc1.
What is the InChIKey of 4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is IYCYKVBHVQYPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-2-6-21-17-26(14-13-25(21)16-19-7-4-3-5-8-19)23(29)24-15-18-9-11-20(12-10-18)22(27)28/h3-5,7-12,21H,2,6,13-17H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122020879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).