azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid

C15H19IN4O2 — CID 146563006

IUPACazetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
SMILESCC(c1ccc(I)cc1)n1cncc1C(=O)O.NN1CCC1
InChIInChI=1S/C12H11IN2O2.C3H8N2/c1-8(9-2-4-10(13)5-3-9)15-7-14-6-11(15)12(16)17;4-5-2-1-3-5/h2-8H,1H3,(H,16,17);1-4H2
InChIKeySNQXJTCCDWTCJE-UHFFFAOYSA-N
MW414.25 g/mol
LogP2.36
Rot. Bonds3

About azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid

azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid (PubChem CID 146563006) has the molecular formula C15H19IN4O2 and a molecular weight of 414.25 g/mol. Its IUPAC name is azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Nameazetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
PubChem CID146563006
Molecular FormulaC15H19IN4O2
Molecular Weight414.25 g/mol
Exact Mass414.06
IUPAC Nameazetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
SMILESCC(c1ccc(I)cc1)n1cncc1C(=O)O.NN1CCC1
InChIInChI=1S/C12H11IN2O2.C3H8N2/c1-8(9-2-4-10(13)5-3-9)15-7-14-6-11(15)12(16)17;4-5-2-1-3-5/h2-8H,1H3,(H,16,17);1-4H2
InChIKeySNQXJTCCDWTCJE-UHFFFAOYSA-N
XLogP2.36
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid (CID 146563006) is azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid is CC(c1ccc(I)cc1)n1cncc1C(=O)O.NN1CCC1.
What is the InChIKey of azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid?
The InChIKey is SNQXJTCCDWTCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2.C3H8N2/c1-8(9-2-4-10(13)5-3-9)15-7-14-6-11(15)12(16)17;4-5-2-1-3-5/h2-8H,1H3,(H,16,17);1-4H2.
What are the key properties of azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid?
azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid has a molecular weight of 414.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 146563006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).