4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile

C18H25N3O2 — CID 97396283

IUPAC4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile
SMILESCOCCN1CCOCC12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C18H25N3O2/c1-22-12-10-21-11-13-23-15-18(21)6-8-20(9-7-18)17-4-2-16(14-19)3-5-17/h2-5H,6-13,15H2,1H3
InChIKeyRJBZCZFTBLJPOB-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.88
Rot. Bonds4

About 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile

4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile (PubChem CID 97396283) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile
PubChem CID97396283
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile
SMILESCOCCN1CCOCC12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C18H25N3O2/c1-22-12-10-21-11-13-23-15-18(21)6-8-20(9-7-18)17-4-2-16(14-19)3-5-17/h2-5H,6-13,15H2,1H3
InChIKeyRJBZCZFTBLJPOB-UHFFFAOYSA-N
XLogP1.88
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile?
The IUPAC name of 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile (CID 97396283) is 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile?
The canonical SMILES for 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile is COCCN1CCOCC12CCN(c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile?
The InChIKey is RJBZCZFTBLJPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-22-12-10-21-11-13-23-15-18(21)6-8-20(9-7-18)17-4-2-16(14-19)3-5-17/h2-5H,6-13,15H2,1H3.
What are the key properties of 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile?
4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile has a molecular weight of 315.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile is sourced from PubChem (CID 97396283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).