2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide

C12H14N4O — CID 3074846

IUPAC2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1cccc(Cc2cnc[nH]2)c1O
InChIInChI=1S/C12H14N4O/c1-14-12(13)10-4-2-3-8(11(10)17)5-9-6-15-7-16-9/h2-4,6-7,17H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyUHSJULWTDNIVSC-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.04
Rot. Bonds3

About 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide

2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide (PubChem CID 3074846) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide
PubChem CID3074846
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1cccc(Cc2cnc[nH]2)c1O
InChIInChI=1S/C12H14N4O/c1-14-12(13)10-4-2-3-8(11(10)17)5-9-6-15-7-16-9/h2-4,6-7,17H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyUHSJULWTDNIVSC-UHFFFAOYSA-N
XLogP1.04
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide?
The IUPAC name of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide (CID 3074846) is 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide?
The canonical SMILES for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide is C/N=C(\N)c1cccc(Cc2cnc[nH]2)c1O.
What is the InChIKey of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide?
The InChIKey is UHSJULWTDNIVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-14-12(13)10-4-2-3-8(11(10)17)5-9-6-15-7-16-9/h2-4,6-7,17H,5H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide?
2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide has a molecular weight of 230.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 3074846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).