2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate

C14H20N4O2 — CID 135801666

IUPAC2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate
SMILESCC(C)/N=C(\N)c1cccc(Cc2cnc[nH]2)c1O.O
InChIInChI=1S/C14H18N4O.H2O/c1-9(2)18-14(15)12-5-3-4-10(13(12)19)6-11-7-16-8-17-11;/h3-5,7-9,19H,6H2,1-2H3,(H2,15,18)(H,16,17);1H2
InChIKeySIRHOURPLJMMKZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.00
Rot. Bonds4

About 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate

2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate (PubChem CID 135801666) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate.

Molecular Properties

Compound Name2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate
PubChem CID135801666
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate
SMILESCC(C)/N=C(\N)c1cccc(Cc2cnc[nH]2)c1O.O
InChIInChI=1S/C14H18N4O.H2O/c1-9(2)18-14(15)12-5-3-4-10(13(12)19)6-11-7-16-8-17-11;/h3-5,7-9,19H,6H2,1-2H3,(H2,15,18)(H,16,17);1H2
InChIKeySIRHOURPLJMMKZ-UHFFFAOYSA-N
XLogP1.00
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.00
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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Related Compounds

5-[(2,3-dimethylphenyl)methyl]-(213C,1,3-15N2)1H-imidazole;hydrochloride
CID 71315842
2,6-dihydroxy-3-(1H-imidazol-5-ylmethyl)benzoic acid
CID 67898620
5-[[2,5-di(propan-2-yl)thiophen-3-yl]methyl]-1H-imidazole
CID 10776978
2-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide
CID 175573455
5-[(2-chloro-6-ethylphenyl)methyl]-1H-imidazole
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1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
1-(1H-imidazol-5-ylmethyl)-9H-carbazole
CID 142626876
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid
CID 174774901
1-(1H-imidazol-5-yl)-N-methylmethanamine
CID 20675588
2-(3-aminophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 106591544

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate?
The IUPAC name of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate (CID 135801666) is 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate.
What is the SMILES notation for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate?
The canonical SMILES for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate is CC(C)/N=C(\N)c1cccc(Cc2cnc[nH]2)c1O.O.
What is the InChIKey of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate?
The InChIKey is SIRHOURPLJMMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O.H2O/c1-9(2)18-14(15)12-5-3-4-10(13(12)19)6-11-7-16-8-17-11;/h3-5,7-9,19H,6H2,1-2H3,(H2,15,18)(H,16,17);1H2.
What are the key properties of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate?
2-hydroxy-3-(1H-imidazol-5-ylmethyl)-N'-propan-2-ylbenzenecarboximidamide;hydrate has a molecular weight of 276.34 g/mol, XLogP of 1.00, 4 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'-propan-2-ylbenzenecarboximidamide;hydrate is sourced from PubChem (CID 135801666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).