2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid

C14H21N3O2 — CID 114539657

IUPAC2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
SMILESCC1CN(c2ccc(N)c(C(=O)O)c2)CC(C)N1C
InChIInChI=1S/C14H21N3O2/c1-9-7-17(8-10(2)16(9)3)11-4-5-13(15)12(6-11)14(18)19/h4-6,9-10H,7-8,15H2,1-3H3,(H,18,19)
InChIKeyVVBXSGAJFHOODY-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.50
Rot. Bonds2

About 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid

2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid (PubChem CID 114539657) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
PubChem CID114539657
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
SMILESCC1CN(c2ccc(N)c(C(=O)O)c2)CC(C)N1C
InChIInChI=1S/C14H21N3O2/c1-9-7-17(8-10(2)16(9)3)11-4-5-13(15)12(6-11)14(18)19/h4-6,9-10H,7-8,15H2,1-3H3,(H,18,19)
InChIKeyVVBXSGAJFHOODY-UHFFFAOYSA-N
XLogP1.50
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 60989507
2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 81199834
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 60990150
1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 76702888
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
4-(3,4-dichlorophenyl)-1,2,6-trimethylpiperazine
CID 11514596
2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 63174659
ethyl 2-amino-5-(2,6-dimethylmorpholin-4-yl)benzoate
CID 61312863
4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine
CID 21032415
1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone
CID 90881719
2-amino-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
CID 64576637

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid (CID 114539657) is 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid is CC1CN(c2ccc(N)c(C(=O)O)c2)CC(C)N1C.
What is the InChIKey of 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid?
The InChIKey is VVBXSGAJFHOODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9-7-17(8-10(2)16(9)3)11-4-5-13(15)12(6-11)14(18)19/h4-6,9-10H,7-8,15H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid?
2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 114539657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).