4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid

C12H14N4O2 — CID 20841019

IUPAC4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cccc3[nH]cnc23)CC1
InChIInChI=1S/C12H14N4O2/c17-12(18)16-6-4-15(5-7-16)10-3-1-2-9-11(10)14-8-13-9/h1-3,8H,4-7H2,(H,13,14)(H,17,18)
InChIKeyCACBRKLYWLYIID-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.36
Rot. Bonds1

About 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid

4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid (PubChem CID 20841019) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid
PubChem CID20841019
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cccc3[nH]cnc23)CC1
InChIInChI=1S/C12H14N4O2/c17-12(18)16-6-4-15(5-7-16)10-3-1-2-9-11(10)14-8-13-9/h1-3,8H,4-7H2,(H,13,14)(H,17,18)
InChIKeyCACBRKLYWLYIID-UHFFFAOYSA-N
XLogP1.36
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-piperazin-1-yl-1H-benzimidazole;trihydrobromide
CID 3069489
[4-(1H-benzimidazol-4-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone
CID 3069493
[1-(1H-benzimidazol-4-yl)-4-methylpiperidin-4-yl]methanol
CID 166081484
4-(1,4-diazepan-1-yl)-1H-benzimidazole
CID 13180229
8-(1H-benzimidazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-2-one
CID 166081926
1H-benzimidazole-4-carboxylic acid
CID 2771758
[2-[2-[4-(1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]phenyl]methanol
CID 167854110
4-(2,3-diaminophenyl)piperazine-1-carboxylic acid
CID 141138614
4-(2-aminophenyl)piperazine-1-carboxylic acid
CID 68854737
4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
CID 134498265
1H-benzimidazol-4-ol;hydrobromide
CID 23367367
1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid
CID 174935397

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid (CID 20841019) is 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cccc3[nH]cnc23)CC1.
What is the InChIKey of 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid?
The InChIKey is CACBRKLYWLYIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-12(18)16-6-4-15(5-7-16)10-3-1-2-9-11(10)14-8-13-9/h1-3,8H,4-7H2,(H,13,14)(H,17,18).
What are the key properties of 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid?
4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 20841019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).