4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid

C14H22N4O3 — CID 57311490

IUPAC4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)CCCCCc2ncc[nH]2)CC1
InChIInChI=1S/C14H22N4O3/c19-13(17-8-10-18(11-9-17)14(20)21)5-3-1-2-4-12-15-6-7-16-12/h6-7H,1-5,8-11H2,(H,15,16)(H,20,21)
InChIKeyKFYXTMUAEGYOPB-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.33
Rot. Bonds6

About 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid

4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid (PubChem CID 57311490) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid
PubChem CID57311490
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)CCCCCc2ncc[nH]2)CC1
InChIInChI=1S/C14H22N4O3/c19-13(17-8-10-18(11-9-17)14(20)21)5-3-1-2-4-12-15-6-7-16-12/h6-7H,1-5,8-11H2,(H,15,16)(H,20,21)
InChIKeyKFYXTMUAEGYOPB-UHFFFAOYSA-N
XLogP1.33
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid (CID 57311490) is 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)CCCCCc2ncc[nH]2)CC1.
What is the InChIKey of 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid?
The InChIKey is KFYXTMUAEGYOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c19-13(17-8-10-18(11-9-17)14(20)21)5-3-1-2-4-12-15-6-7-16-12/h6-7H,1-5,8-11H2,(H,15,16)(H,20,21).
What are the key properties of 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid?
4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-imidazol-2-yl)hexanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 57311490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).