1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea

C13H28N2O — CID 20706492

IUPAC1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea
SMILESCN(C)C(=O)NCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C13H28N2O/c1-12(2,3)13(4,5)9-8-10-14-11(16)15(6)7/h8-10H2,1-7H3,(H,14,16)
InChIKeyLJWBNLOGRXXVDL-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.11
Rot. Bonds4

About 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea

1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea (PubChem CID 20706492) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea
PubChem CID20706492
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea
SMILESCN(C)C(=O)NCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C13H28N2O/c1-12(2,3)13(4,5)9-8-10-14-11(16)15(6)7/h8-10H2,1-7H3,(H,14,16)
InChIKeyLJWBNLOGRXXVDL-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Dodecyl-3-(2,2,3,3-tetramethyl-butyl)-urea
CID 44267276
N-(2-Ethylhexyl)urea
CID 533894
3-[[3-[(Diethylcarbamoylamino)methyl]-2,2-dimethylcyclobutyl]methyl]-1,1-diethylurea
CID 4279105
3-Hexyl-1,1-dimethylurea
CID 19915615
5-Butyl-5-ethyl-1,3-diazepan-2-one
CID 91004205
N-(3-fluorobutyl)-2-azaspiro[3.4]octane-2-carboxamide
CID 126793950
5-Methylheptylurea
CID 152482036
[3-[(Carbamoylamino)methyl]-2,2-dimethylcyclobutyl]methylurea
CID 4279103
3-[[3-[(Dimethylcarbamoylamino)methyl]-2,2-dimethylcyclobutyl]methyl]-1,1-dimethylurea
CID 24072575
1-Ethyl-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10932488
1-(2-Ethylbutyl)-3-hexylurea
CID 11264674
3,3-Diethyl-N-methylpiperidine-1-carboxamide
CID 13106468

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea?
The IUPAC name of 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea (CID 20706492) is 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea is CN(C)C(=O)NCCCC(C)(C)C(C)(C)C.
What is the InChIKey of 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea?
The InChIKey is LJWBNLOGRXXVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-12(2,3)13(4,5)9-8-10-14-11(16)15(6)7/h8-10H2,1-7H3,(H,14,16).
What are the key properties of 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea?
1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea has a molecular weight of 228.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(4,4,5,5-tetramethylhexyl)urea is sourced from PubChem (CID 20706492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).