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

C25H44N2O — CID 141032891

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
SMILESCCCCCCCCCCC(C)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H44N2O/c1-7-8-9-10-11-12-13-14-16-21(6)26-25(28)27-24-22(19(2)3)17-15-18-23(24)20(4)5/h15,17-21H,7-14,16H2,1-6H3,(H2,26,27,28)
InChIKeyUGAVJFFDSTYXFJ-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.97
Rot. Bonds13

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

1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea (PubChem CID 141032891) has the molecular formula C25H44N2O and a molecular weight of 388.64 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
PubChem CID141032891
Molecular FormulaC25H44N2O
Molecular Weight388.64 g/mol
Exact Mass388.35
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
SMILESCCCCCCCCCCC(C)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H44N2O/c1-7-8-9-10-11-12-13-14-16-21(6)26-25(28)27-24-22(19(2)3)17-15-18-23(24)20(4)5/h15,17-21H,7-14,16H2,1-6H3,(H2,26,27,28)
InChIKeyUGAVJFFDSTYXFJ-UHFFFAOYSA-N
XLogP7.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.97
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-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 21348423
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbamate
CID 10025826
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate
CID 3779877
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea
CID 19611842
1-butan-2-yl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 45366518
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10049142
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
CID 70999279
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890372

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea (CID 141032891) is 1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea is CCCCCCCCCCC(C)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea?
The InChIKey is UGAVJFFDSTYXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O/c1-7-8-9-10-11-12-13-14-16-21(6)26-25(28)27-24-22(19(2)3)17-15-18-23(24)20(4)5/h15,17-21H,7-14,16H2,1-6H3,(H2,26,27,28).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea has a molecular weight of 388.64 g/mol, XLogP of 7.97, 13 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-dodecan-2-ylurea is sourced from PubChem (CID 141032891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).