1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea

C18H33N3O2 — CID 75375395

IUPAC1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCOC1(C)CC(NC(=O)NC2CC3CCCC(C2)N3C)C1(C)C
InChIInChI=1S/C18H33N3O2/c1-17(2)15(11-18(17,3)23-5)20-16(22)19-12-9-13-7-6-8-14(10-12)21(13)4/h12-15H,6-11H2,1-5H3,(H2,19,20,22)
InChIKeyQJGYFKQKVRISGD-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.50
Rot. Bonds3

About 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea

1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (PubChem CID 75375395) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.

Molecular Properties

Compound Name1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
PubChem CID75375395
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCOC1(C)CC(NC(=O)NC2CC3CCCC(C2)N3C)C1(C)C
InChIInChI=1S/C18H33N3O2/c1-17(2)15(11-18(17,3)23-5)20-16(22)19-12-9-13-7-6-8-14(10-12)21(13)4/h12-15H,6-11H2,1-5H3,(H2,19,20,22)
InChIKeyQJGYFKQKVRISGD-UHFFFAOYSA-N
XLogP2.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The IUPAC name of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (CID 75375395) is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.
What is the SMILES notation for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The canonical SMILES for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is COC1(C)CC(NC(=O)NC2CC3CCCC(C2)N3C)C1(C)C.
What is the InChIKey of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The InChIKey is QJGYFKQKVRISGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-17(2)15(11-18(17,3)23-5)20-16(22)19-12-9-13-7-6-8-14(10-12)21(13)4/h12-15H,6-11H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea has a molecular weight of 323.48 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is sourced from PubChem (CID 75375395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).