[3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea

C16H22N4O2 — CID 57170017

IUPAC[3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea
SMILESNC(=O)NOCCC(CCCc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C16H22N4O2/c17-16(21)20-22-10-9-14(15-11-18-12-19-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H,18,19)(H3,17,20,21)
InChIKeyIFJAIDNGGACOCK-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.51
Rot. Bonds9

About [3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea

[3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea (PubChem CID 57170017) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea.

Molecular Properties

Compound Name[3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea
PubChem CID57170017
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea
SMILESNC(=O)NOCCC(CCCc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C16H22N4O2/c17-16(21)20-22-10-9-14(15-11-18-12-19-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H,18,19)(H3,17,20,21)
InChIKeyIFJAIDNGGACOCK-UHFFFAOYSA-N
XLogP2.51
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.51
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)-3-(4-methylphenyl)propoxy]urea
CID 57240251
2-phenylethyl 2-(1H-imidazol-5-yl)propanoate
CID 70010888
3-(1H-imidazol-5-yl)nonyl carbamate
CID 57230034
N-[3-amino-1-(1H-imidazol-5-yl)-3-oxopropyl]-4-phenylbutanamide
CID 174518541
18-(carbamoylamino)oxyoctadecyl-triphenylphosphanium
CID 171409767
10-(carbamoylamino)oxydecyl-triphenylphosphanium
CID 174155032
20-(carbamoylamino)oxyicosyl-triphenylphosphanium
CID 174155052
benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
CID 102036199
[(2R)-5-phenylpentan-2-yl]urea
CID 70818024
1-benzyl-1-[3-(1H-imidazol-5-yl)-4-methylpentoxy]urea
CID 57237559
1-[3-(1H-imidazol-5-yl)propoxy]-1-(3-phenylpropyl)urea
CID 23219010
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700

Frequently Asked Questions

What is the IUPAC name of [3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea?
The IUPAC name of [3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea (CID 57170017) is [3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea.
What is the SMILES notation for [3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea?
The canonical SMILES for [3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea is NC(=O)NOCCC(CCCc1ccccc1)c1cnc[nH]1.
What is the InChIKey of [3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea?
The InChIKey is IFJAIDNGGACOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-16(21)20-22-10-9-14(15-11-18-12-19-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H,18,19)(H3,17,20,21).
What are the key properties of [3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea?
[3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea has a molecular weight of 302.38 g/mol, XLogP of 2.51, 9 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)-6-phenylhexoxy]urea is sourced from PubChem (CID 57170017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).