4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid

C15H20N2O4 — CID 107877072

IUPAC4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)O)c(C)c2)CC1
InChIInChI=1S/C15H20N2O4/c1-3-21-15(20)17-8-6-16(7-9-17)12-4-5-13(14(18)19)11(2)10-12/h4-5,10H,3,6-9H2,1-2H3,(H,18,19)
InChIKeyZHFHBLICTPGWKY-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.97
Rot. Bonds3

About 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid

4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid (PubChem CID 107877072) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
PubChem CID107877072
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)O)c(C)c2)CC1
InChIInChI=1S/C15H20N2O4/c1-3-21-15(20)17-8-6-16(7-9-17)12-4-5-13(14(18)19)11(2)10-12/h4-5,10H,3,6-9H2,1-2H3,(H,18,19)
InChIKeyZHFHBLICTPGWKY-UHFFFAOYSA-N
XLogP1.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 50782127
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
CID 113400000
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide
CID 177332519
ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate
CID 114011876
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzoic acid
CID 62369937
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid
CID 62135276
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808960
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
CID 103356398

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid (CID 107877072) is 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid is CCOC(=O)N1CCN(c2ccc(C(=O)O)c(C)c2)CC1.
What is the InChIKey of 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid?
The InChIKey is ZHFHBLICTPGWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-21-15(20)17-8-6-16(7-9-17)12-4-5-13(14(18)19)11(2)10-12/h4-5,10H,3,6-9H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid?
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 107877072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).