2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid

C12H20N4O2 — CID 117187557

IUPAC2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)nc1CN1CCNCC1
InChIInChI=1S/C12H20N4O2/c1-9(2)16-7-10(12(17)18)14-11(16)8-15-5-3-13-4-6-15/h7,9,13H,3-6,8H2,1-2H3,(H,17,18)
InChIKeySIZCBNVSBNMYNY-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.57
Rot. Bonds4

About 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid

2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 117187557) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID117187557
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)nc1CN1CCNCC1
InChIInChI=1S/C12H20N4O2/c1-9(2)16-7-10(12(17)18)14-11(16)8-15-5-3-13-4-6-15/h7,9,13H,3-6,8H2,1-2H3,(H,17,18)
InChIKeySIZCBNVSBNMYNY-UHFFFAOYSA-N
XLogP0.57
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 117187853
5-(piperazin-1-ylmethyl)-1-propan-2-ylpyridin-2-one
CID 82510622
3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117179158
2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid
CID 117190000
5-(piperazin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397942
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid
CID 117187566
4-[(4-bromo-1-propan-2-ylimidazol-2-yl)methyl]morpholine
CID 117187554
1-methyl-2-(piperazin-1-ylmethyl)imidazol-4-amine
CID 117187169
[2-(piperazin-1-ylmethyl)-1-propan-2-ylbenzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53214129
4-bromo-N-(2-piperazin-1-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640202
1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine
CID 82509495
1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 117186849

Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid (CID 117187557) is 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid is CC(C)n1cc(C(=O)O)nc1CN1CCNCC1.
What is the InChIKey of 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is SIZCBNVSBNMYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9(2)16-7-10(12(17)18)14-11(16)8-15-5-3-13-4-6-15/h7,9,13H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid?
2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 117187557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).