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

C18H35N3O2 — CID 111508640

IUPAC1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCN1C2CCCC1CC(NC(=O)N(CCCO)CC(C)(C)C)C2
InChIInChI=1S/C18H35N3O2/c1-18(2,3)13-21(9-6-10-22)17(23)19-14-11-15-7-5-8-16(12-14)20(15)4/h14-16,22H,5-13H2,1-4H3,(H,19,23)
InChIKeyCQWIPPNBVZCNPA-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.44
Rot. Bonds5

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

1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (PubChem CID 111508640) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
PubChem CID111508640
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCN1C2CCCC1CC(NC(=O)N(CCCO)CC(C)(C)C)C2
InChIInChI=1S/C18H35N3O2/c1-18(2,3)13-21(9-6-10-22)17(23)19-14-11-15-7-5-8-16(12-14)20(15)4/h14-16,22H,5-13H2,1-4H3,(H,19,23)
InChIKeyCQWIPPNBVZCNPA-UHFFFAOYSA-N
XLogP2.44
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (CID 111508640) is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is CN1C2CCCC1CC(NC(=O)N(CCCO)CC(C)(C)C)C2.
What is the InChIKey of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The InChIKey is CQWIPPNBVZCNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-18(2,3)13-21(9-6-10-22)17(23)19-14-11-15-7-5-8-16(12-14)20(15)4/h14-16,22H,5-13H2,1-4H3,(H,19,23).
What are the key properties of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea has a molecular weight of 325.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is sourced from PubChem (CID 111508640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).