2-(4-piperazin-1-ylbutyl)benzoic acid

C15H22N2O2 — CID 83954010

IUPAC2-(4-piperazin-1-ylbutyl)benzoic acid
SMILESO=C(O)c1ccccc1CCCCN1CCNCC1
InChIInChI=1S/C15H22N2O2/c18-15(19)14-7-2-1-5-13(14)6-3-4-10-17-11-8-16-9-12-17/h1-2,5,7,16H,3-4,6,8-12H2,(H,18,19)
InChIKeyYUSFYQYEGCKDEU-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.61
Rot. Bonds6

About 2-(4-piperazin-1-ylbutyl)benzoic acid

2-(4-piperazin-1-ylbutyl)benzoic acid (PubChem CID 83954010) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylbutyl)benzoic acid.

Molecular Properties

Compound Name2-(4-piperazin-1-ylbutyl)benzoic acid
PubChem CID83954010
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-(4-piperazin-1-ylbutyl)benzoic acid
SMILESO=C(O)c1ccccc1CCCCN1CCNCC1
InChIInChI=1S/C15H22N2O2/c18-15(19)14-7-2-1-5-13(14)6-3-4-10-17-11-8-16-9-12-17/h1-2,5,7,16H,3-4,6,8-12H2,(H,18,19)
InChIKeyYUSFYQYEGCKDEU-UHFFFAOYSA-N
XLogP1.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-piperazin-1-ylbutyl)phenol
CID 83930504
1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
CID 137439180
1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
CID 83947745
2-(3-piperazin-1-ylpropyl)aniline
CID 82161391
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
2-(3-fluoropropyl)benzoic acid
CID 83856062
1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83947755
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
fluorobenzene;2-pentylbenzoic acid
CID 174772828
oxalic acid;1-[4-(4-phenylphenoxy)butyl]piperazine
CID 2943786

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperazin-1-ylbutyl)benzoic acid?
The IUPAC name of 2-(4-piperazin-1-ylbutyl)benzoic acid (CID 83954010) is 2-(4-piperazin-1-ylbutyl)benzoic acid.
What is the SMILES notation for 2-(4-piperazin-1-ylbutyl)benzoic acid?
The canonical SMILES for 2-(4-piperazin-1-ylbutyl)benzoic acid is O=C(O)c1ccccc1CCCCN1CCNCC1.
What is the InChIKey of 2-(4-piperazin-1-ylbutyl)benzoic acid?
The InChIKey is YUSFYQYEGCKDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c18-15(19)14-7-2-1-5-13(14)6-3-4-10-17-11-8-16-9-12-17/h1-2,5,7,16H,3-4,6,8-12H2,(H,18,19).
What are the key properties of 2-(4-piperazin-1-ylbutyl)benzoic acid?
2-(4-piperazin-1-ylbutyl)benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylbutyl)benzoic acid is sourced from PubChem (CID 83954010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).