1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea

C13H28N2O — CID 17257299

IUPAC1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCCN(CC)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H28N2O/c1-8-15(9-2)11(16)14-13(6,7)10-12(3,4)5/h8-10H2,1-7H3,(H,14,16)
InChIKeyMEMMXAWMJZBCQI-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.25
Rot. Bonds4

About 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea

1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 17257299) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID17257299
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCCN(CC)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H28N2O/c1-8-15(9-2)11(16)14-13(6,7)10-12(3,4)5/h8-10H2,1-7H3,(H,14,16)
InChIKeyMEMMXAWMJZBCQI-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea (CID 17257299) is 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea is CCN(CC)C(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is MEMMXAWMJZBCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-8-15(9-2)11(16)14-13(6,7)10-12(3,4)5/h8-10H2,1-7H3,(H,14,16).
What are the key properties of 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea?
1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 228.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 17257299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).