1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea

C28H30N4O4 — CID 91571170

IUPAC1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea
SMILESO=C(NCCCN(CCOc1ccc(Oc2nc3ccccc3o2)cc1)C1CC1)Nc1ccccc1
InChIInChI=1S/C28H30N4O4/c33-27(30-21-7-2-1-3-8-21)29-17-6-18-32(22-11-12-22)19-20-34-23-13-15-24(16-14-23)35-28-31-25-9-4-5-10-26(25)36-28/h1-5,7-10,13-16,22H,6,11-12,17-20H2,(H2,29,30,33)
InChIKeyLXBIKMGXXIDUIZ-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.68
Rot. Bonds12

About 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea

1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea (PubChem CID 91571170) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea
PubChem CID91571170
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea
SMILESO=C(NCCCN(CCOc1ccc(Oc2nc3ccccc3o2)cc1)C1CC1)Nc1ccccc1
InChIInChI=1S/C28H30N4O4/c33-27(30-21-7-2-1-3-8-21)29-17-6-18-32(22-11-12-22)19-20-34-23-13-15-24(16-14-23)35-28-31-25-9-4-5-10-26(25)36-28/h1-5,7-10,13-16,22H,6,11-12,17-20H2,(H2,29,30,33)
InChIKeyLXBIKMGXXIDUIZ-UHFFFAOYSA-N
XLogP5.68
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
CID 91530631
N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine
CID 91049674
ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate
CID 90861130
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine
CID 67302482
1-(4-phenoxybutyl)-3-phenylurea
CID 19353776
1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 91253088
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
2-[4-(1,3-benzoxazol-2-yloxy)phenyl]acetic acid
CID 61395477
4-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-2-cyclopropylbutan-1-amine
CID 91530142
4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid
CID 90958847
3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid
CID 67303096
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea?
The IUPAC name of 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea (CID 91571170) is 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea?
The canonical SMILES for 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea is O=C(NCCCN(CCOc1ccc(Oc2nc3ccccc3o2)cc1)C1CC1)Nc1ccccc1.
What is the InChIKey of 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea?
The InChIKey is LXBIKMGXXIDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c33-27(30-21-7-2-1-3-8-21)29-17-6-18-32(22-11-12-22)19-20-34-23-13-15-24(16-14-23)35-28-31-25-9-4-5-10-26(25)36-28/h1-5,7-10,13-16,22H,6,11-12,17-20H2,(H2,29,30,33).
What are the key properties of 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea?
1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea has a molecular weight of 486.57 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea is sourced from PubChem (CID 91571170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).