3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid

C19H23N3O2 — CID 53214082

IUPAC3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1ccc(C)c(N2CCN(c3ccc(C(=O)O)cc3N)CC2)c1
InChIInChI=1S/C19H23N3O2/c1-13-3-4-14(2)18(11-13)22-9-7-21(8-10-22)17-6-5-15(19(23)24)12-16(17)20/h3-6,11-12H,7-10,20H2,1-2H3,(H,23,24)
InChIKeyKSOOSMQTCZJPHS-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.91
Rot. Bonds3

About 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid

3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid (PubChem CID 53214082) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
PubChem CID53214082
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1ccc(C)c(N2CCN(c3ccc(C(=O)O)cc3N)CC2)c1
InChIInChI=1S/C19H23N3O2/c1-13-3-4-14(2)18(11-13)22-9-7-21(8-10-22)17-6-5-15(19(23)24)12-16(17)20/h3-6,11-12H,7-10,20H2,1-2H3,(H,23,24)
InChIKeyKSOOSMQTCZJPHS-UHFFFAOYSA-N
XLogP2.91
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.91
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

4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989148
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone
CID 39403757
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
4-amino-1-(2,5-dimethylphenyl)piperidine-4-carboxylic acid
CID 117011771
3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid
CID 61443681
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid
CID 82294751
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid (CID 53214082) is 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid is Cc1ccc(C)c(N2CCN(c3ccc(C(=O)O)cc3N)CC2)c1.
What is the InChIKey of 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is KSOOSMQTCZJPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-3-4-14(2)18(11-13)22-9-7-21(8-10-22)17-6-5-15(19(23)24)12-16(17)20/h3-6,11-12H,7-10,20H2,1-2H3,(H,23,24).
What are the key properties of 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid?
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 53214082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).