3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid

C14H24N4O2 — CID 66164842

IUPAC3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)n1cncc1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H24N4O2/c1-12(2)18-11-15-9-13(18)10-17-7-5-16(6-8-17)4-3-14(19)20/h9,11-12H,3-8,10H2,1-2H3,(H,19,20)
InChIKeyMVGHSSLDWSEAFV-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.06
Rot. Bonds6

About 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 66164842) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID66164842
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)n1cncc1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H24N4O2/c1-12(2)18-11-15-9-13(18)10-17-7-5-16(6-8-17)4-3-14(19)20/h9,11-12H,3-8,10H2,1-2H3,(H,19,20)
InChIKeyMVGHSSLDWSEAFV-UHFFFAOYSA-N
XLogP1.06
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoate
CID 115537122
(3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 114086299
4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol
CID 107408129
1-(3-propan-2-ylimidazol-4-yl)propan-2-one
CID 83873505
[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidin-3-yl]methanol
CID 66154430
4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621945
(3R,4R)-4-cyclohexyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 166268394
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid
CID 66153645
3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid
CID 62939431
4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
CID 114038908
3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]butanoic acid
CID 66154209

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid (CID 66164842) is 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid is CC(C)n1cncc1CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is MVGHSSLDWSEAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-12(2)18-11-15-9-13(18)10-17-7-5-16(6-8-17)4-3-14(19)20/h9,11-12H,3-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 280.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 66164842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).