4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile

C20H27N3O2 — CID 135374704

IUPAC4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile
SMILESCCN1CC2(CCN(Cc3ccc(C#N)cc3)CC2)OC(C)(C)C1=O
InChIInChI=1S/C20H27N3O2/c1-4-23-15-20(25-19(2,3)18(23)24)9-11-22(12-10-20)14-17-7-5-16(13-21)6-8-17/h5-8H,4,9-12,14-15H2,1-3H3
InChIKeyVZZQWHFIBLYLOZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.55
Rot. Bonds3

About 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile

4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile (PubChem CID 135374704) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile
PubChem CID135374704
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile
SMILESCCN1CC2(CCN(Cc3ccc(C#N)cc3)CC2)OC(C)(C)C1=O
InChIInChI=1S/C20H27N3O2/c1-4-23-15-20(25-19(2,3)18(23)24)9-11-22(12-10-20)14-17-7-5-16(13-21)6-8-17/h5-8H,4,9-12,14-15H2,1-3H3
InChIKeyVZZQWHFIBLYLOZ-UHFFFAOYSA-N
XLogP2.55
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile (CID 135374704) is 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile is CCN1CC2(CCN(Cc3ccc(C#N)cc3)CC2)OC(C)(C)C1=O.
What is the InChIKey of 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
The InChIKey is VZZQWHFIBLYLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-23-15-20(25-19(2,3)18(23)24)9-11-22(12-10-20)14-17-7-5-16(13-21)6-8-17/h5-8H,4,9-12,14-15H2,1-3H3.
What are the key properties of 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile is sourced from PubChem (CID 135374704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).