1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea

C23H26N4O4 — CID 86673016

IUPAC1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea
SMILESO=C(Nc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1)N(O)C1CCOCC1
InChIInChI=1S/C23H26N4O4/c28-23(27(29)19-10-12-30-13-11-19)26-18-7-5-17(6-8-18)9-14-31-22-4-2-1-3-20(22)21-15-24-16-25-21/h1-8,15-16,19,29H,9-14H2,(H,24,25)(H,26,28)
InChIKeyRYALIYICCINRTP-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.10
Rot. Bonds7

About 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea

1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea (PubChem CID 86673016) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea
PubChem CID86673016
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea
SMILESO=C(Nc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1)N(O)C1CCOCC1
InChIInChI=1S/C23H26N4O4/c28-23(27(29)19-10-12-30-13-11-19)26-18-7-5-17(6-8-18)9-14-31-22-4-2-1-3-20(22)21-15-24-16-25-21/h1-8,15-16,19,29H,9-14H2,(H,24,25)(H,26,28)
InChIKeyRYALIYICCINRTP-UHFFFAOYSA-N
XLogP4.10
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid
CID 52934164
4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]-N-methylaniline
CID 143884976
1-[3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(oxan-4-yl)urea
CID 52934165
N-[3-fluoro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide
CID 52934396
5-[2-[2-[4-(benzylsulfonylmethyl)phenyl]ethoxy]phenyl]-1H-imidazole
CID 147036147
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one
CID 159470931
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione
CID 159392368
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]pyrrolidin-2-one
CID 70926091
5-[2-[2-(4-thiophen-3-ylphenyl)ethoxy]phenyl]-1H-imidazole
CID 52933449
N-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]pyrimidin-2-amine
CID 67222889
2-[2-(1H-imidazol-5-yl)phenoxy]acetaldehyde
CID 143884984
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea?
The IUPAC name of 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea (CID 86673016) is 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea.
What is the SMILES notation for 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea?
The canonical SMILES for 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea is O=C(Nc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1)N(O)C1CCOCC1.
What is the InChIKey of 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea?
The InChIKey is RYALIYICCINRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-23(27(29)19-10-12-30-13-11-19)26-18-7-5-17(6-8-18)9-14-31-22-4-2-1-3-20(22)21-15-24-16-25-21/h1-8,15-16,19,29H,9-14H2,(H,24,25)(H,26,28).
What are the key properties of 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea?
1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea has a molecular weight of 422.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea is sourced from PubChem (CID 86673016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).