4-[(4-butylpiperazin-1-yl)methyl]benzoic acid

C16H24N2O2 — CID 20795311

IUPAC4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCCN1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-2-3-8-17-9-11-18(12-10-17)13-14-4-6-15(7-5-14)16(19)20/h4-7H,2-3,8-13H2,1H3,(H,19,20)
InChIKeyKAIVGBHMVJKWFD-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.30
Rot. Bonds6

About 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid

4-[(4-butylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 20795311) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
PubChem CID20795311
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCCN1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-2-3-8-17-9-11-18(12-10-17)13-14-4-6-15(7-5-14)16(19)20/h4-7H,2-3,8-13H2,1H3,(H,19,20)
InChIKeyKAIVGBHMVJKWFD-UHFFFAOYSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Gsk-2879552
CID 66571643
4-(Acetamidomethyl)benzoic acid
CID 506064
3-(Piperidin-1-ylmethyl)benzoic acid
CID 409199
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
4-((Methylamino)carbonyl)benzoic acid
CID 506058
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
CID 10827784
4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 86278919
4-[[(4-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 132019621
4-((Benzylamino)methyl)benzoic acid
CID 275548
2-(4-Methylpiperazine-1-carbonyl)benzoic acid
CID 300505
4-(Morpholin-4-ium-4-ylmethyl)benzoate
CID 703507
4-(pyrrolidin-1-ylmethyl)benzoic Acid
CID 1092976

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid (CID 20795311) is 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid is CCCCN1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is KAIVGBHMVJKWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-3-8-17-9-11-18(12-10-17)13-14-4-6-15(7-5-14)16(19)20/h4-7H,2-3,8-13H2,1H3,(H,19,20).
What are the key properties of 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid?
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 20795311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).