2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid

C14H19ClN2O2 — CID 55217516

IUPAC2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
SMILESCCC1CN(c2ccc(C(=O)O)c(Cl)c2)CCN1C
InChIInChI=1S/C14H19ClN2O2/c1-3-10-9-17(7-6-16(10)2)11-4-5-12(14(18)19)13(15)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyMFJQERPPCAXRLS-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.57
Rot. Bonds3

About 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid

2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid (PubChem CID 55217516) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
PubChem CID55217516
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
SMILESCCC1CN(c2ccc(C(=O)O)c(Cl)c2)CCN1C
InChIInChI=1S/C14H19ClN2O2/c1-3-10-9-17(7-6-16(10)2)11-4-5-12(14(18)19)13(15)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyMFJQERPPCAXRLS-UHFFFAOYSA-N
XLogP2.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid (CID 55217516) is 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid is CCC1CN(c2ccc(C(=O)O)c(Cl)c2)CCN1C.
What is the InChIKey of 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is MFJQERPPCAXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-3-10-9-17(7-6-16(10)2)11-4-5-12(14(18)19)13(15)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid?
2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 282.77 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 55217516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).