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

C21H23N3O2 — CID 118960496

IUPAC2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile
SMILESN#Cc1ccc(Oc2ccccc2)cc1N1CCC2(CC1)CNCCO2
InChIInChI=1S/C21H23N3O2/c22-15-17-6-7-19(26-18-4-2-1-3-5-18)14-20(17)24-11-8-21(9-12-24)16-23-10-13-25-21/h1-7,14,23H,8-13,16H2
InChIKeyXCMMHZAUCGKKPD-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.31
Rot. Bonds3

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

2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile (PubChem CID 118960496) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile.

Molecular Properties

Compound Name2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile
PubChem CID118960496
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile
SMILESN#Cc1ccc(Oc2ccccc2)cc1N1CCC2(CC1)CNCCO2
InChIInChI=1S/C21H23N3O2/c22-15-17-6-7-19(26-18-4-2-1-3-5-18)14-20(17)24-11-8-21(9-12-24)16-23-10-13-25-21/h1-7,14,23H,8-13,16H2
InChIKeyXCMMHZAUCGKKPD-UHFFFAOYSA-N
XLogP3.31
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile?
The IUPAC name of 2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile (CID 118960496) is 2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile.
What is the SMILES notation for 2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile?
The canonical SMILES for 2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile is N#Cc1ccc(Oc2ccccc2)cc1N1CCC2(CC1)CNCCO2.
What is the InChIKey of 2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile?
The InChIKey is XCMMHZAUCGKKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-15-17-6-7-19(26-18-4-2-1-3-5-18)14-20(17)24-11-8-21(9-12-24)16-23-10-13-25-21/h1-7,14,23H,8-13,16H2.
What are the key properties of 2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile?
2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile has a molecular weight of 349.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-phenoxybenzonitrile is sourced from PubChem (CID 118960496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).