3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid

C15H21N3O3 — CID 63604057

IUPAC3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)N2CCN(C)C(C)C2)cccc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-10-9-18(8-7-17(10)3)15(21)16-13-6-4-5-12(11(13)2)14(19)20/h4-6,10H,7-9H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyHQPSZYCKQVJGNA-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.86
Rot. Bonds2

About 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid

3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid (PubChem CID 63604057) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid
PubChem CID63604057
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)N2CCN(C)C(C)C2)cccc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-10-9-18(8-7-17(10)3)15(21)16-13-6-4-5-12(11(13)2)14(19)20/h4-6,10H,7-9H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyHQPSZYCKQVJGNA-UHFFFAOYSA-N
XLogP1.86
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 62947768
2-methyl-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 62948908
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
CID 11507872
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
3-methyl-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-4-oxo-2-phenylimidazolidine-1-carboxamide
CID 166202579
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670631
(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[2-methyl-3-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 98349320
2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 62946764
2-hydroxy-3-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 104833442
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid (CID 63604057) is 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid is Cc1c(NC(=O)N2CCN(C)C(C)C2)cccc1C(=O)O.
What is the InChIKey of 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid?
The InChIKey is HQPSZYCKQVJGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-9-18(8-7-17(10)3)15(21)16-13-6-4-5-12(11(13)2)14(19)20/h4-6,10H,7-9H2,1-3H3,(H,16,21)(H,19,20).
What are the key properties of 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid?
3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 63604057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).