1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea

C14H30N2O — CID 20706494

IUPAC1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea
SMILESCN(C)C(=O)NCCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C14H30N2O/c1-13(2,3)14(4,5)10-8-9-11-15-12(17)16(6)7/h8-11H2,1-7H3,(H,15,17)
InChIKeyAWTNAFGEZOZWDE-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.50
Rot. Bonds5

About 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea

1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea (PubChem CID 20706494) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea
PubChem CID20706494
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea
SMILESCN(C)C(=O)NCCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C14H30N2O/c1-13(2,3)14(4,5)10-8-9-11-15-12(17)16(6)7/h8-11H2,1-7H3,(H,15,17)
InChIKeyAWTNAFGEZOZWDE-UHFFFAOYSA-N
XLogP3.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.50
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

N-Methyl-N-(9-methyldecyl) urea (1)
CID 91937239
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CID 44267276
N-(2-Ethylhexyl)urea
CID 533894
1,3-Bis(2-methyl-2-pentylheptyl)urea
CID 85863445
5-Butyl-5-ethyl-1,3-diazepan-2-one
CID 91004205
5-Methylheptylurea
CID 152482036
3-[[3-[(Dimethylcarbamoylamino)methyl]-2,2-dimethylcyclobutyl]methyl]-1,1-dimethylurea
CID 24072575
1,1-Dimethyl-3-(3,3,5-trimethylcyclohexyl)urea
CID 12929129
N-Butyl-3,3-diethylpiperidine-1-carboxamide
CID 13141774
1-(2-Ethylhexyl)-3-propylurea
CID 19169942
1-(4,4-Dimethylpentyl)-3-methylurea
CID 20608653
1-(5,5-Dimethylhexyl)-3-methylurea
CID 20608655

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea?
The IUPAC name of 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea (CID 20706494) is 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea is CN(C)C(=O)NCCCCC(C)(C)C(C)(C)C.
What is the InChIKey of 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea?
The InChIKey is AWTNAFGEZOZWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-13(2,3)14(4,5)10-8-9-11-15-12(17)16(6)7/h8-11H2,1-7H3,(H,15,17).
What are the key properties of 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea?
1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea has a molecular weight of 242.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(5,5,6,6-tetramethylheptyl)urea is sourced from PubChem (CID 20706494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).