1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea

C31H56N2O — CID 10434973

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C31H56N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32-31(34)33-30-28(26(2)3)23-22-24-29(30)27(4)5/h22-24,26-27H,6-21,25H2,1-5H3,(H2,32,33,34)
InChIKeyHTJJGILTAOBSDK-UHFFFAOYSA-N
MW472.80 g/mol
LogP10.32
Rot. Bonds20

About 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea

1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea (PubChem CID 10434973) has the molecular formula C31H56N2O and a molecular weight of 472.80 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
PubChem CID10434973
Molecular FormulaC31H56N2O
Molecular Weight472.80 g/mol
Exact Mass472.44
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C31H56N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32-31(34)33-30-28(26(2)3)23-22-24-29(30)27(4)5/h22-24,26-27H,6-21,25H2,1-5H3,(H2,32,33,34)
InChIKeyHTJJGILTAOBSDK-UHFFFAOYSA-N
XLogP10.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10049142
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
2-hydroxy-N-pentyl-3-propan-2-ylbenzamide
CID 70943726
dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbamate
CID 10025826
1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine
CID 88503854
1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
CID 10527767
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
CID 19812020
1-dodecyl-3-phenylurea
CID 3697946

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea (CID 10434973) is 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea?
The InChIKey is HTJJGILTAOBSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32-31(34)33-30-28(26(2)3)23-22-24-29(30)27(4)5/h22-24,26-27H,6-21,25H2,1-5H3,(H2,32,33,34).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea has a molecular weight of 472.80 g/mol, XLogP of 10.32, 20 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea is sourced from PubChem (CID 10434973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).