4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide

C15H21N5O — CID 63013963

IUPAC4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN(C)Cc2nccn2C)cc1
InChIInChI=1S/C15H21N5O/c1-19(11-14-18-7-8-20(14)2)9-10-21-13-5-3-12(4-6-13)15(16)17/h3-8H,9-11H2,1-2H3,(H3,16,17)
InChIKeyOWTSZUVCBVAFAV-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.21
Rot. Bonds7

About 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide

4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide (PubChem CID 63013963) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide
PubChem CID63013963
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN(C)Cc2nccn2C)cc1
InChIInChI=1S/C15H21N5O/c1-19(11-14-18-7-8-20(14)2)9-10-21-13-5-3-12(4-6-13)15(16)17/h3-8H,9-11H2,1-2H3,(H3,16,17)
InChIKeyOWTSZUVCBVAFAV-UHFFFAOYSA-N
XLogP1.21
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide?
The IUPAC name of 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide (CID 63013963) is 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide?
The canonical SMILES for 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCN(C)Cc2nccn2C)cc1.
What is the InChIKey of 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide?
The InChIKey is OWTSZUVCBVAFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-19(11-14-18-7-8-20(14)2)9-10-21-13-5-3-12(4-6-13)15(16)17/h3-8H,9-11H2,1-2H3,(H3,16,17).
What are the key properties of 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide?
4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide has a molecular weight of 287.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 63013963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).