3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea

C28H42N2O2 — CID 57290011

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea
SMILESCCCCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)C(C)c1ccc(O)cc1
InChIInChI=1S/C28H42N2O2/c1-7-8-9-10-11-19-30(22(6)23-15-17-24(31)18-16-23)28(32)29-27-25(20(2)3)13-12-14-26(27)21(4)5/h12-18,20-22,31H,7-11,19H2,1-6H3,(H,29,32)
InChIKeyGSYQEEDEBJILDS-UHFFFAOYSA-N
MW438.66 g/mol
LogP8.20
Rot. Bonds11

About 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea (PubChem CID 57290011) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea
PubChem CID57290011
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea
SMILESCCCCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)C(C)c1ccc(O)cc1
InChIInChI=1S/C28H42N2O2/c1-7-8-9-10-11-19-30(22(6)23-15-17-24(31)18-16-23)28(32)29-27-25(20(2)3)13-12-14-26(27)21(4)5/h12-18,20-22,31H,7-11,19H2,1-6H3,(H,29,32)
InChIKeyGSYQEEDEBJILDS-UHFFFAOYSA-N
XLogP8.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea
CID 57103881
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea
CID 22272724
1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42723180
2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
CID 152763415
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
CID 19002325
(Z)-N-[2,6-di(propan-2-yl)phenyl]nonadec-10-enamide
CID 71684537
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine
CID 88503854

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea (CID 57290011) is 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea is CCCCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)C(C)c1ccc(O)cc1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea?
The InChIKey is GSYQEEDEBJILDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-7-8-9-10-11-19-30(22(6)23-15-17-24(31)18-16-23)28(32)29-27-25(20(2)3)13-12-14-26(27)21(4)5/h12-18,20-22,31H,7-11,19H2,1-6H3,(H,29,32).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea?
3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea has a molecular weight of 438.66 g/mol, XLogP of 8.20, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]urea is sourced from PubChem (CID 57290011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).