4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid

C19H26N4O2 — CID 122561842

IUPAC4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid
SMILESCCCCc1ncc(CN2CCN(c3ccc(C(=O)O)cc3)CC2)[nH]1
InChIInChI=1S/C19H26N4O2/c1-2-3-4-18-20-13-16(21-18)14-22-9-11-23(12-10-22)17-7-5-15(6-8-17)19(24)25/h5-8,13H,2-4,9-12,14H2,1H3,(H,20,21)(H,24,25)
InChIKeySABIAGANBCOFPU-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.77
Rot. Bonds7

About 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid

4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid (PubChem CID 122561842) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid
PubChem CID122561842
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid
SMILESCCCCc1ncc(CN2CCN(c3ccc(C(=O)O)cc3)CC2)[nH]1
InChIInChI=1S/C19H26N4O2/c1-2-3-4-18-20-13-16(21-18)14-22-9-11-23(12-10-22)17-7-5-15(6-8-17)19(24)25/h5-8,13H,2-4,9-12,14H2,1H3,(H,20,21)(H,24,25)
InChIKeySABIAGANBCOFPU-UHFFFAOYSA-N
XLogP2.77
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
CID 110147087
1-(benzenesulfonyl)-4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazine
CID 56906121
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid
CID 142622417
(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56885703
[1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 56705169
1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(1H-pyrazol-5-ylmethyl)piperidine
CID 110106399
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperazine
CID 10404561
1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702064
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118758853

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid (CID 122561842) is 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid is CCCCc1ncc(CN2CCN(c3ccc(C(=O)O)cc3)CC2)[nH]1.
What is the InChIKey of 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid?
The InChIKey is SABIAGANBCOFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-2-3-4-18-20-13-16(21-18)14-22-9-11-23(12-10-22)17-7-5-15(6-8-17)19(24)25/h5-8,13H,2-4,9-12,14H2,1H3,(H,20,21)(H,24,25).
What are the key properties of 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid?
4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid has a molecular weight of 342.44 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 122561842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).