3-[(3-butylpiperazin-1-yl)methyl]benzoic acid

C16H24N2O2 — CID 44828715

IUPAC3-[(3-butylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCCC1CN(Cc2cccc(C(=O)O)c2)CCN1
InChIInChI=1S/C16H24N2O2/c1-2-3-7-15-12-18(9-8-17-15)11-13-5-4-6-14(10-13)16(19)20/h4-6,10,15,17H,2-3,7-9,11-12H2,1H3,(H,19,20)
InChIKeyNHMMOOKMTDQMSC-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.35
Rot. Bonds6

About 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid

3-[(3-butylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 44828715) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-butylpiperazin-1-yl)methyl]benzoic acid
PubChem CID44828715
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[(3-butylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCCC1CN(Cc2cccc(C(=O)O)c2)CCN1
InChIInChI=1S/C16H24N2O2/c1-2-3-7-15-12-18(9-8-17-15)11-13-5-4-6-14(10-13)16(19)20/h4-6,10,15,17H,2-3,7-9,11-12H2,1H3,(H,19,20)
InChIKeyNHMMOOKMTDQMSC-UHFFFAOYSA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid (CID 44828715) is 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid is CCCCC1CN(Cc2cccc(C(=O)O)c2)CCN1.
What is the InChIKey of 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is NHMMOOKMTDQMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-3-7-15-12-18(9-8-17-15)11-13-5-4-6-14(10-13)16(19)20/h4-6,10,15,17H,2-3,7-9,11-12H2,1H3,(H,19,20).
What are the key properties of 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid?
3-[(3-butylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 44828715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).