3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide

C11H12N4 — CID 23368271

IUPAC3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cc2cnc[nH]2)c1
InChIInChI=1S/C11H12N4/c12-11(13)9-3-1-2-8(4-9)5-10-6-14-7-15-10/h1-4,6-7H,5H2,(H3,12,13)(H,14,15)
InChIKeyBJASTQMHYFCWIE-UHFFFAOYSA-N
MW200.25 g/mol
LogP1.28
Rot. Bonds3

About 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide

3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide (PubChem CID 23368271) has the molecular formula C11H12N4 and a molecular weight of 200.25 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide
PubChem CID23368271
Molecular FormulaC11H12N4
Molecular Weight200.25 g/mol
Exact Mass200.11
IUPAC Name3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cc2cnc[nH]2)c1
InChIInChI=1S/C11H12N4/c12-11(13)9-3-1-2-8(4-9)5-10-6-14-7-15-10/h1-4,6-7H,5H2,(H3,12,13)(H,14,15)
InChIKeyBJASTQMHYFCWIE-UHFFFAOYSA-N
XLogP1.28
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide?
The IUPAC name of 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide (CID 23368271) is 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(Cc2cnc[nH]2)c1.
What is the InChIKey of 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide?
The InChIKey is BJASTQMHYFCWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4/c12-11(13)9-3-1-2-8(4-9)5-10-6-14-7-15-10/h1-4,6-7H,5H2,(H3,12,13)(H,14,15).
What are the key properties of 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide?
3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide has a molecular weight of 200.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 23368271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).