2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane

C26H49NO3 — CID 143233847

IUPAC2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane
SMILESCC(C)C.CC(C)C(C)(C)c1cccc(C(C)(C)NC(=O)O)c1.CC(C)CC(C)O
InChIInChI=1S/C16H25NO2.C6H14O.C4H10/c1-11(2)15(3,4)12-8-7-9-13(10-12)16(5,6)17-14(18)19;1-5(2)4-6(3)7;1-4(2)3/h7-11,17H,1-6H3,(H,18,19);5-7H,4H2,1-3H3;4H,1-3H3
InChIKeyYLDNCURDKPPVRI-UHFFFAOYSA-N
MW423.68 g/mol
LogP7.20
Rot. Bonds6

About 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane

2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane (PubChem CID 143233847) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane.

Molecular Properties

Compound Name2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane
PubChem CID143233847
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Name2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane
SMILESCC(C)C.CC(C)C(C)(C)c1cccc(C(C)(C)NC(=O)O)c1.CC(C)CC(C)O
InChIInChI=1S/C16H25NO2.C6H14O.C4H10/c1-11(2)15(3,4)12-8-7-9-13(10-12)16(5,6)17-14(18)19;1-5(2)4-6(3)7;1-4(2)3/h7-11,17H,1-6H3,(H,18,19);5-7H,4H2,1-3H3;4H,1-3H3
InChIKeyYLDNCURDKPPVRI-UHFFFAOYSA-N
XLogP7.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[2-(3-ethylphenyl)propan-2-yl]-3-methylurea
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CID 111507570

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane?
The IUPAC name of 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane (CID 143233847) is 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane.
What is the SMILES notation for 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane?
The canonical SMILES for 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane is CC(C)C.CC(C)C(C)(C)c1cccc(C(C)(C)NC(=O)O)c1.CC(C)CC(C)O.
What is the InChIKey of 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane?
The InChIKey is YLDNCURDKPPVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C6H14O.C4H10/c1-11(2)15(3,4)12-8-7-9-13(10-12)16(5,6)17-14(18)19;1-5(2)4-6(3)7;1-4(2)3/h7-11,17H,1-6H3,(H,18,19);5-7H,4H2,1-3H3;4H,1-3H3.
What are the key properties of 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane?
2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane has a molecular weight of 423.68 g/mol, XLogP of 7.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane is sourced from PubChem (CID 143233847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).