1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea

C17H28N2O — CID 112840322

IUPAC1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea
SMILESCC(C)C(CNC(=O)NCC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H28N2O/c1-13(2)15(14-9-7-6-8-10-14)11-18-16(20)19-12-17(3,4)5/h6-10,13,15H,11-12H2,1-5H3,(H2,18,19,20)
InChIKeyTUNIOHAQGJEUPC-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.77
Rot. Bonds5

About 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea

1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea (PubChem CID 112840322) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea
PubChem CID112840322
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea
SMILESCC(C)C(CNC(=O)NCC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H28N2O/c1-13(2)15(14-9-7-6-8-10-14)11-18-16(20)19-12-17(3,4)5/h6-10,13,15H,11-12H2,1-5H3,(H2,18,19,20)
InChIKeyTUNIOHAQGJEUPC-UHFFFAOYSA-N
XLogP3.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,2-dimethylpropylcarbamoylamino)-2-phenylpropanoic acid
CID 62878856
2-amino-N-(3-methyl-2-phenylbutyl)-2-phenylpropanamide;hydrochloride
CID 120589227
2-methyl-3-(methylamino)-N-(3-methyl-2-phenylbutyl)propanamide
CID 119732056
2-amino-N-(3-methyl-2-phenylbutyl)acetamide;hydrochloride
CID 119294102
2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 65223478
N-benzyl-N-methyl-3-[(3-methyl-2-phenylbutyl)carbamoylamino]propanamide
CID 86879831
(2S)-2-methoxy-N-[(2R)-3-methyl-2-phenylbutyl]-2-phenylacetamide
CID 95633628
N-(3-methyl-2-phenylbutyl)hydroxylamine
CID 15169464
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea
CID 109389686
3-methyl-3-[(3-methyl-2-phenylbutyl)amino]butan-2-ol
CID 107876430
1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 110966825
4-methyl-3-phenylpentanoic acid
CID 3249521

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea (CID 112840322) is 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea is CC(C)C(CNC(=O)NCC(C)(C)C)c1ccccc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea?
The InChIKey is TUNIOHAQGJEUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(2)15(14-9-7-6-8-10-14)11-18-16(20)19-12-17(3,4)5/h6-10,13,15H,11-12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea?
1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea has a molecular weight of 276.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea is sourced from PubChem (CID 112840322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).