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

C17H23N3O — CID 97396256

IUPAC4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile
SMILESCCN1CCOCC12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H23N3O/c1-2-20-11-12-21-14-17(20)7-9-19(10-8-17)16-5-3-15(13-18)4-6-16/h3-6H,2,7-12,14H2,1H3
InChIKeyLAKGNQAAKYRCJE-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.25
Rot. Bonds2

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

4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile (PubChem CID 97396256) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile
PubChem CID97396256
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile
SMILESCCN1CCOCC12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H23N3O/c1-2-20-11-12-21-14-17(20)7-9-19(10-8-17)16-5-3-15(13-18)4-6-16/h3-6H,2,7-12,14H2,1H3
InChIKeyLAKGNQAAKYRCJE-UHFFFAOYSA-N
XLogP2.25
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile?
The IUPAC name of 4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile (CID 97396256) is 4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile.
What is the SMILES notation for 4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile?
The canonical SMILES for 4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile is CCN1CCOCC12CCN(c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile?
The InChIKey is LAKGNQAAKYRCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-2-20-11-12-21-14-17(20)7-9-19(10-8-17)16-5-3-15(13-18)4-6-16/h3-6H,2,7-12,14H2,1H3.
What are the key properties of 4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile?
4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile is sourced from PubChem (CID 97396256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).