4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid

C15H21N3O3 — CID 122559628

IUPAC4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1CNC(=O)CN1CCNCC1
InChIInChI=1S/C15H21N3O3/c1-11-2-3-12(15(20)21)8-13(11)9-17-14(19)10-18-6-4-16-5-7-18/h2-3,8,16H,4-7,9-10H2,1H3,(H,17,19)(H,20,21)
InChIKeySIZRCHFFLFNQMX-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.21
Rot. Bonds5

About 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid

4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid (PubChem CID 122559628) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid
PubChem CID122559628
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1CNC(=O)CN1CCNCC1
InChIInChI=1S/C15H21N3O3/c1-11-2-3-12(15(20)21)8-13(11)9-17-14(19)10-18-6-4-16-5-7-18/h2-3,8,16H,4-7,9-10H2,1H3,(H,17,19)(H,20,21)
InChIKeySIZRCHFFLFNQMX-UHFFFAOYSA-N
XLogP0.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid
CID 56880859
formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid
CID 154911641
3-(benzamidomethyl)-4-methylbenzoic acid
CID 178053095
N-(naphthalen-1-ylmethyl)-2-piperazin-1-ylacetamide;2,2,2-trifluoroacetic acid
CID 172895290
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid
CID 74231746
2-(2,5-dimethylphenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 62537843
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
CID 103109348
N-(3,4-dimethylphenyl)-2-piperazin-1-ylacetamide;hydrochloride
CID 132965081
2-piperazin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 62880126
3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide
CID 175826968
4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid
CID 134695884
2-piperazin-1-yl-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 61283155

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid?
The IUPAC name of 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid (CID 122559628) is 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid is Cc1ccc(C(=O)O)cc1CNC(=O)CN1CCNCC1.
What is the InChIKey of 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid?
The InChIKey is SIZRCHFFLFNQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-2-3-12(15(20)21)8-13(11)9-17-14(19)10-18-6-4-16-5-7-18/h2-3,8,16H,4-7,9-10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid?
4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122559628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).