1-dodecyl-3-(2-methylbutan-2-yl)urea

C18H38N2O — CID 22978782

IUPAC1-dodecyl-3-(2-methylbutan-2-yl)urea
SMILESCCCCCCCCCCCCNC(=O)NC(C)(C)CC
InChIInChI=1S/C18H38N2O/c1-5-7-8-9-10-11-12-13-14-15-16-19-17(21)20-18(3,4)6-2/h5-16H2,1-4H3,(H2,19,20,21)
InChIKeyRPKYSNWYPNDICQ-UHFFFAOYSA-N
MW298.51 g/mol
LogP5.40
Rot. Bonds13

About 1-dodecyl-3-(2-methylbutan-2-yl)urea

1-dodecyl-3-(2-methylbutan-2-yl)urea (PubChem CID 22978782) has the molecular formula C18H38N2O and a molecular weight of 298.51 g/mol. Its IUPAC name is 1-dodecyl-3-(2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-dodecyl-3-(2-methylbutan-2-yl)urea
PubChem CID22978782
Molecular FormulaC18H38N2O
Molecular Weight298.51 g/mol
Exact Mass298.30
IUPAC Name1-dodecyl-3-(2-methylbutan-2-yl)urea
SMILESCCCCCCCCCCCCNC(=O)NC(C)(C)CC
InChIInChI=1S/C18H38N2O/c1-5-7-8-9-10-11-12-13-14-15-16-19-17(21)20-18(3,4)6-2/h5-16H2,1-4H3,(H2,19,20,21)
InChIKeyRPKYSNWYPNDICQ-UHFFFAOYSA-N
XLogP5.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.40
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-Cyclohexyl-3-decyl-urea
CID 4359
1-Dodecyl-3-(2-methylpropyl)urea
CID 22731249
Urea, N-dodecyl-
CID 75091
1-Cyclohexyl-3-dodecylurea
CID 4437430
N-Octylurea
CID 200490
Octadecylurea
CID 75090
1-Cyclohexyl-3-tetradecyl-urea
CID 10936690
1,3-Dioctadecylurea
CID 4192831
Nonylurea
CID 13442645
Hexadecylurea
CID 226054
Tetradecylurea
CID 458587
1-Cyclohexyl-3-nonylurea
CID 4105301

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(2-methylbutan-2-yl)urea?
The IUPAC name of 1-dodecyl-3-(2-methylbutan-2-yl)urea (CID 22978782) is 1-dodecyl-3-(2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-dodecyl-3-(2-methylbutan-2-yl)urea?
The canonical SMILES for 1-dodecyl-3-(2-methylbutan-2-yl)urea is CCCCCCCCCCCCNC(=O)NC(C)(C)CC.
What is the InChIKey of 1-dodecyl-3-(2-methylbutan-2-yl)urea?
The InChIKey is RPKYSNWYPNDICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O/c1-5-7-8-9-10-11-12-13-14-15-16-19-17(21)20-18(3,4)6-2/h5-16H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-dodecyl-3-(2-methylbutan-2-yl)urea?
1-dodecyl-3-(2-methylbutan-2-yl)urea has a molecular weight of 298.51 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(2-methylbutan-2-yl)urea is sourced from PubChem (CID 22978782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).