4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol

C14H17N3O2 — CID 136636003

IUPAC4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\CCCn1ccnc1)c1ccc(O)cc1O
InChIInChI=1S/C14H17N3O2/c1-11(13-4-3-12(18)9-14(13)19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,18-19H,2,5,7H2,1H3/b16-11+
InChIKeySDHYQZRGNPLPGJ-LFIBNONCSA-N
MW259.31 g/mol
LogP2.19
Rot. Bonds5

About 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 136636003) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID136636003
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\CCCn1ccnc1)c1ccc(O)cc1O
InChIInChI=1S/C14H17N3O2/c1-11(13-4-3-12(18)9-14(13)19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,18-19H,2,5,7H2,1H3/b16-11+
InChIKeySDHYQZRGNPLPGJ-LFIBNONCSA-N
XLogP2.19
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Imidazole-1-ethanol, alpha-(4-hydroxyphenyl)-, monohydrochloride
CID 3059779
Phenol, 2-[1-[[3-(1H-imidazol-1-yl)propyl]imino]ethyl]-
CID 136448550
1,3-Benzenediol, 4,4'-[[3-(1H-imidazol-1-yl)propyl]carbonimidoyl]bis-
CID 136448590
Phenol, 2-[[[3-(1H-imidazol-1-yl)propyl]imino]phenylmethyl]-5-(octyloxy)-
CID 136622049
4-[1-(4-Hydroxyphenyl)-2-(imidazol-1-ylmethyl)but-1-enyl]phenol
CID 166630812
3-(2,4-Dimethoxyphenyl)-5-imidazol-1-yl-4,5-dihydro-1,2-oxazole
CID 76319196
4-[2-(3-Methylimidazol-3-ium-1-yl)ethyl]phenol chloride
CID 13948308
4-[1-(4-Hydroxyphenyl)-3-imidazol-1-yl-2-methylprop-1-enyl]phenol
CID 166632260
4-[(E)-2-(3-methylimidazol-3-ium-1-yl)ethenyl]phenol bromide
CID 13948306
4-[3-(2-Methylsulfanyl-imidazol-1-yl)-propyl]-phenol
CID 15124069
2-(1-Hydroxy-2-imidazol-1-ylethyl)phenol
CID 115023403
2-[(Z)-N-hydroxy-C-(imidazol-1-ylmethyl)carbonimidoyl]phenol
CID 136152961

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol (CID 136636003) is 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol is C/C(=N\CCCn1ccnc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is SDHYQZRGNPLPGJ-LFIBNONCSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11(13-4-3-12(18)9-14(13)19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,18-19H,2,5,7H2,1H3/b16-11+.
What are the key properties of 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 259.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 136636003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).