1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea

C20H34N2O2 — CID 143351016

IUPAC1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea
SMILESCOC(C1=CC=CCC=C1)C(NC(=O)NC(C)C(C)(C)C)C(C)C
InChIInChI=1S/C20H34N2O2/c1-14(2)17(22-19(23)21-15(3)20(4,5)6)18(24-7)16-12-10-8-9-11-13-16/h8,10-15,17-18H,9H2,1-7H3,(H2,21,22,23)
InChIKeyBXETYFLCUDXPQI-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.20
Rot. Bonds6

About 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea

1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea (PubChem CID 143351016) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea
PubChem CID143351016
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea
SMILESCOC(C1=CC=CCC=C1)C(NC(=O)NC(C)C(C)(C)C)C(C)C
InChIInChI=1S/C20H34N2O2/c1-14(2)17(22-19(23)21-15(3)20(4,5)6)18(24-7)16-12-10-8-9-11-13-16/h8,10-15,17-18H,9H2,1-7H3,(H2,21,22,23)
InChIKeyBXETYFLCUDXPQI-UHFFFAOYSA-N
XLogP4.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea?
The IUPAC name of 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea (CID 143351016) is 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea.
What is the SMILES notation for 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea?
The canonical SMILES for 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea is COC(C1=CC=CCC=C1)C(NC(=O)NC(C)C(C)(C)C)C(C)C.
What is the InChIKey of 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea?
The InChIKey is BXETYFLCUDXPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-14(2)17(22-19(23)21-15(3)20(4,5)6)18(24-7)16-12-10-8-9-11-13-16/h8,10-15,17-18H,9H2,1-7H3,(H2,21,22,23).
What are the key properties of 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea?
1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea has a molecular weight of 334.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohepta-1,3,6-trien-1-yl-1-methoxy-3-methylbutan-2-yl)-3-(3,3-dimethylbutan-2-yl)urea is sourced from PubChem (CID 143351016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).