3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea

C19H32N2O2 — CID 111507458

IUPAC3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)N(C)C(c1ccccc1)C(C)C
InChIInChI=1S/C19H32N2O2/c1-14(2)17(16-10-8-7-9-11-16)21(6)18(23)20-13-19(4,5)12-15(3)22/h7-11,14-15,17,22H,12-13H2,1-6H3,(H,20,23)
InChIKeyLMMHNRVKZOAOGW-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.82
Rot. Bonds7

About 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea

3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea (PubChem CID 111507458) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea.

Molecular Properties

Compound Name3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea
PubChem CID111507458
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)N(C)C(c1ccccc1)C(C)C
InChIInChI=1S/C19H32N2O2/c1-14(2)17(16-10-8-7-9-11-16)21(6)18(23)20-13-19(4,5)12-15(3)22/h7-11,14-15,17,22H,12-13H2,1-6H3,(H,20,23)
InChIKeyLMMHNRVKZOAOGW-UHFFFAOYSA-N
XLogP3.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111503860
2-amino-N-(4-hydroxy-2,2-dimethylpentyl)-2-phenylacetamide;hydrochloride
CID 119334689
3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea
CID 111507543
3-amino-N-(4-hydroxy-2,2-dimethylpentyl)-3-phenylpropanamide;hydrochloride
CID 119952032
2-[benzyl(methyl)amino]-N-(4-hydroxy-2,2-dimethylpentyl)acetamide
CID 111480691
3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea
CID 111631166
N-(4-hydroxy-2,2-dimethylpentyl)-4-phenylbenzamide
CID 111480227
3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 111507290
1-ethyl-1-(furan-3-ylmethyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111507357
N-[4-[(4-hydroxy-2,2-dimethylpentyl)amino]-4-oxobutan-2-yl]benzamide
CID 111480028
N-(4-hydroxy-2,2-dimethylpentyl)-3-phenylthiophene-2-carboxamide
CID 111480141
2-methyl-2-[methyl-(2-methyl-1-phenylpropyl)amino]propanoic acid
CID 65061275

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea?
The IUPAC name of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea (CID 111507458) is 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea.
What is the SMILES notation for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea?
The canonical SMILES for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea is CC(O)CC(C)(C)CNC(=O)N(C)C(c1ccccc1)C(C)C.
What is the InChIKey of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea?
The InChIKey is LMMHNRVKZOAOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-14(2)17(16-10-8-7-9-11-16)21(6)18(23)20-13-19(4,5)12-15(3)22/h7-11,14-15,17,22H,12-13H2,1-6H3,(H,20,23).
What are the key properties of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea?
3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea has a molecular weight of 320.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea is sourced from PubChem (CID 111507458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).