[3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea

C14H18N4O2 — CID 57240251

IUPAC[3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea
SMILESCc1ccc(C(CCONC(N)=O)c2cnc[nH]2)cc1
InChIInChI=1S/C14H18N4O2/c1-10-2-4-11(5-3-10)12(13-8-16-9-17-13)6-7-20-18-14(15)19/h2-5,8-9,12H,6-7H2,1H3,(H,16,17)(H3,15,18,19)
InChIKeyUHWGAOLCHHUCGY-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.84
Rot. Bonds6

About [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea

[3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea (PubChem CID 57240251) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea.

Molecular Properties

Compound Name[3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea
PubChem CID57240251
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name[3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea
SMILESCc1ccc(C(CCONC(N)=O)c2cnc[nH]2)cc1
InChIInChI=1S/C14H18N4O2/c1-10-2-4-11(5-3-10)12(13-8-16-9-17-13)6-7-20-18-14(15)19/h2-5,8-9,12H,6-7H2,1H3,(H,16,17)(H3,15,18,19)
InChIKeyUHWGAOLCHHUCGY-UHFFFAOYSA-N
XLogP1.84
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea
CID 57170017
5-[4,4-bis(4-methylphenyl)butyl]-1H-imidazole
CID 10780854
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
3-(1H-imidazol-5-yl)nonyl carbamate
CID 57230034
benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
CID 102036199
3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one
CID 54452161
2-(1H-imidazol-5-yl)-2-(methylamino)acetic acid
CID 20699086
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
20-(carbamoylamino)oxyicosyl-triphenylphosphanium
CID 174155052
1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea
CID 176560152
(4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid
CID 87182705

Frequently Asked Questions

What is the IUPAC name of [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea?
The IUPAC name of [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea (CID 57240251) is [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea.
What is the SMILES notation for [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea?
The canonical SMILES for [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea is Cc1ccc(C(CCONC(N)=O)c2cnc[nH]2)cc1.
What is the InChIKey of [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea?
The InChIKey is UHWGAOLCHHUCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-2-4-11(5-3-10)12(13-8-16-9-17-13)6-7-20-18-14(15)19/h2-5,8-9,12H,6-7H2,1H3,(H,16,17)(H3,15,18,19).
What are the key properties of [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea?
[3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea has a molecular weight of 274.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea is sourced from PubChem (CID 57240251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).