2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile

C18H33N3O2 — CID 139368763

IUPAC2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile
SMILESCC(C)OCCN(C)C1CCN(C2(C#N)CCOC(C)(C)C2)C1
InChIInChI=1S/C18H33N3O2/c1-15(2)22-11-9-20(5)16-6-8-21(12-16)18(14-19)7-10-23-17(3,4)13-18/h15-16H,6-13H2,1-5H3
InChIKeyXRJCLRIFDMUSCD-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.27
Rot. Bonds6

About 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile

2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile (PubChem CID 139368763) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile
PubChem CID139368763
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile
SMILESCC(C)OCCN(C)C1CCN(C2(C#N)CCOC(C)(C)C2)C1
InChIInChI=1S/C18H33N3O2/c1-15(2)22-11-9-20(5)16-6-8-21(12-16)18(14-19)7-10-23-17(3,4)13-18/h15-16H,6-13H2,1-5H3
InChIKeyXRJCLRIFDMUSCD-UHFFFAOYSA-N
XLogP2.27
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile?
The IUPAC name of 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile (CID 139368763) is 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile?
The canonical SMILES for 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile is CC(C)OCCN(C)C1CCN(C2(C#N)CCOC(C)(C)C2)C1.
What is the InChIKey of 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile?
The InChIKey is XRJCLRIFDMUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-15(2)22-11-9-20(5)16-6-8-21(12-16)18(14-19)7-10-23-17(3,4)13-18/h15-16H,6-13H2,1-5H3.
What are the key properties of 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile?
2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile has a molecular weight of 323.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 139368763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).