1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea

C22H39N3O2 — CID 145475085

IUPAC1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea
SMILESCCC1(NC(=O)NC2CCN(C(=O)C(C)(C)C)CC2)CC2CCCC(C2)C1
InChIInChI=1S/C22H39N3O2/c1-5-22(14-16-7-6-8-17(13-16)15-22)24-20(27)23-18-9-11-25(12-10-18)19(26)21(2,3)4/h16-18H,5-15H2,1-4H3,(H2,23,24,27)
InChIKeyVRSGKFPPTOQNGA-UHFFFAOYSA-N
MW377.57 g/mol
LogP4.07
Rot. Bonds3

About 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea

1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea (PubChem CID 145475085) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea.

Molecular Properties

Compound Name1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea
PubChem CID145475085
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea
SMILESCCC1(NC(=O)NC2CCN(C(=O)C(C)(C)C)CC2)CC2CCCC(C2)C1
InChIInChI=1S/C22H39N3O2/c1-5-22(14-16-7-6-8-17(13-16)15-22)24-20(27)23-18-9-11-25(12-10-18)19(26)21(2,3)4/h16-18H,5-15H2,1-4H3,(H2,23,24,27)
InChIKeyVRSGKFPPTOQNGA-UHFFFAOYSA-N
XLogP4.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea?
The IUPAC name of 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea (CID 145475085) is 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea.
What is the SMILES notation for 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea?
The canonical SMILES for 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea is CCC1(NC(=O)NC2CCN(C(=O)C(C)(C)C)CC2)CC2CCCC(C2)C1.
What is the InChIKey of 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea?
The InChIKey is VRSGKFPPTOQNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-5-22(14-16-7-6-8-17(13-16)15-22)24-20(27)23-18-9-11-25(12-10-18)19(26)21(2,3)4/h16-18H,5-15H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea?
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea has a molecular weight of 377.57 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-ethyl-3-bicyclo[3.3.1]nonanyl)urea is sourced from PubChem (CID 145475085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).