1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea

C26H38N2O4 — CID 20615731

IUPAC1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)Nc2cc(O)ccc2O)c(C(C)(C)CC)c1
InChIInChI=1S/C26H38N2O4/c1-7-25(3,4)18-10-13-23(20(16-18)26(5,6)8-2)32-15-9-14-27-24(31)28-21-17-19(29)11-12-22(21)30/h10-13,16-17,29-30H,7-9,14-15H2,1-6H3,(H2,27,28,31)
InChIKeyCPYDUEVDBQLCAB-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.06
Rot. Bonds10

About 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea

1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea (PubChem CID 20615731) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
PubChem CID20615731
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)Nc2cc(O)ccc2O)c(C(C)(C)CC)c1
InChIInChI=1S/C26H38N2O4/c1-7-25(3,4)18-10-13-23(20(16-18)26(5,6)8-2)32-15-9-14-27-24(31)28-21-17-19(29)11-12-22(21)30/h10-13,16-17,29-30H,7-9,14-15H2,1-6H3,(H2,27,28,31)
InChIKeyCPYDUEVDBQLCAB-UHFFFAOYSA-N
XLogP6.06
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
CID 15712326
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea
CID 57019678
sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
CID 23684650
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
N-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-hydroxyphenyl]-5-fluoropentanamide
CID 101292275
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
CID 19650324

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea?
The IUPAC name of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea (CID 20615731) is 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea.
What is the SMILES notation for 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea?
The canonical SMILES for 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea is CCC(C)(C)c1ccc(OCCCNC(=O)Nc2cc(O)ccc2O)c(C(C)(C)CC)c1.
What is the InChIKey of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea?
The InChIKey is CPYDUEVDBQLCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-7-25(3,4)18-10-13-23(20(16-18)26(5,6)8-2)32-15-9-14-27-24(31)28-21-17-19(29)11-12-22(21)30/h10-13,16-17,29-30H,7-9,14-15H2,1-6H3,(H2,27,28,31).
What are the key properties of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea?
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea has a molecular weight of 442.60 g/mol, XLogP of 6.06, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea is sourced from PubChem (CID 20615731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).