3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide

C11H12IN4O- — CID 166003516

IUPAC3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide
SMILESN[I-]Cc1cn(-c2cccc(C(N)=O)c2)cn1
InChIInChI=1S/C11H12IN4O/c13-11(17)8-2-1-3-10(4-8)16-6-9(5-12-14)15-7-16/h1-4,6-7H,5,14H2,(H2,13,17)/q-1
InChIKeyXORQPCZBFYVDLY-UHFFFAOYSA-N
MW343.15 g/mol
LogP-2.57
Rot. Bonds4

About 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide

3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide (PubChem CID 166003516) has the molecular formula C11H12IN4O- and a molecular weight of 343.15 g/mol. Its IUPAC name is 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide
PubChem CID166003516
Molecular FormulaC11H12IN4O-
Molecular Weight343.15 g/mol
Exact Mass343.01
IUPAC Name3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide
SMILESN[I-]Cc1cn(-c2cccc(C(N)=O)c2)cn1
InChIInChI=1S/C11H12IN4O/c13-11(17)8-2-1-3-10(4-8)16-6-9(5-12-14)15-7-16/h1-4,6-7H,5,14H2,(H2,13,17)/q-1
InChIKeyXORQPCZBFYVDLY-UHFFFAOYSA-N
XLogP-2.57
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 5-2.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide?
The IUPAC name of 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide (CID 166003516) is 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide.
What is the SMILES notation for 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide?
The canonical SMILES for 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide is N[I-]Cc1cn(-c2cccc(C(N)=O)c2)cn1.
What is the InChIKey of 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide?
The InChIKey is XORQPCZBFYVDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN4O/c13-11(17)8-2-1-3-10(4-8)16-6-9(5-12-14)15-7-16/h1-4,6-7H,5,14H2,(H2,13,17)/q-1.
What are the key properties of 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide?
3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide has a molecular weight of 343.15 g/mol, XLogP of -2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide is sourced from PubChem (CID 166003516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).