2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid

C15H21ClN2O2 — CID 62773833

IUPAC2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid
SMILESCCC(C)N1CCN(c2cccc(Cl)c2C(=O)O)CC1
InChIInChI=1S/C15H21ClN2O2/c1-3-11(2)17-7-9-18(10-8-17)13-6-4-5-12(16)14(13)15(19)20/h4-6,11H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyRNWOBTNVOJVLAJ-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.96
Rot. Bonds4

About 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid

2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid (PubChem CID 62773833) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid
PubChem CID62773833
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid
SMILESCCC(C)N1CCN(c2cccc(Cl)c2C(=O)O)CC1
InChIInChI=1S/C15H21ClN2O2/c1-3-11(2)17-7-9-18(10-8-17)13-6-4-5-12(16)14(13)15(19)20/h4-6,11H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyRNWOBTNVOJVLAJ-UHFFFAOYSA-N
XLogP2.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-butan-2-ylpiperazin-1-yl)-6-chlorophenyl]methanol
CID 62774618
3-[4-(2-chlorophenyl)piperazin-1-yl]butanoic acid
CID 43537419
2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid
CID 79694153
2-chloro-6-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 61441756
2-(4-butan-2-ylpiperazin-1-yl)-3-chloroaniline
CID 62774416
2-(4-butan-2-ylpiperazin-1-yl)benzaldehyde
CID 62772678
2-bromo-6-(4-butan-2-ylpiperazin-1-yl)benzenecarboximidamide
CID 114883773
2-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-amine
CID 43118109
2-chloro-6-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 62206077
2-(4-butan-2-ylpiperazin-1-yl)-6-fluoroaniline
CID 62774418
4-(4-butan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81244666
2-chloro-6-(2-ethylmorpholin-4-yl)benzoic acid
CID 43562848

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid (CID 62773833) is 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid is CCC(C)N1CCN(c2cccc(Cl)c2C(=O)O)CC1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid?
The InChIKey is RNWOBTNVOJVLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-3-11(2)17-7-9-18(10-8-17)13-6-4-5-12(16)14(13)15(19)20/h4-6,11H,3,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid?
2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid has a molecular weight of 296.80 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid is sourced from PubChem (CID 62773833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).