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

C19H23N3O3 — CID 22975686

IUPAC4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile
SMILESCCN1CCC2(CCN(C(=O)Cc3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C19H23N3O3/c1-2-21-10-7-19(25-18(21)24)8-11-22(12-9-19)17(23)13-15-3-5-16(14-20)6-4-15/h3-6H,2,7-13H2,1H3
InChIKeySCRLDQHJPWDSRX-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.32
Rot. Bonds3

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

4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile (PubChem CID 22975686) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile
PubChem CID22975686
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile
SMILESCCN1CCC2(CCN(C(=O)Cc3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C19H23N3O3/c1-2-21-10-7-19(25-18(21)24)8-11-22(12-9-19)17(23)13-15-3-5-16(14-20)6-4-15/h3-6H,2,7-13H2,1H3
InChIKeySCRLDQHJPWDSRX-UHFFFAOYSA-N
XLogP2.32
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[(4-methylphenyl)acetyl]piperazine-1-carboxylate
CID 894934
4-[(1S)-1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
CID 67996452
4-[3-[4-(Morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]benzonitrile
CID 53513269
Tert-butyl 4-[4-(4-cyanophenyl)benzoyl]piperazine-1-carboxylate
CID 156018668
4-(9-Oxo-9-piperidin-1-ylnonyl)benzonitrile
CID 171356870
Propyl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 72939969
Tert-butyl 4-(3-phenylpropanoyl)piperazine-1-carboxylate
CID 20716161
Tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 22492960
t-Butyl 4-(2-(4-(t-butyl)phenyl)acetyl)piperazine-1-carboxylate
CID 155410002
t-Butyl 4-(2-(2,5-dimethylphenyl)acetyl)piperazine-1-carboxylate
CID 155410013
tert-butyl N-ethyl-N-[[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]methyl]carbamate
CID 72114426
ethyl (4S)-2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 97120203

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile (CID 22975686) is 4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile is CCN1CCC2(CCN(C(=O)Cc3ccc(C#N)cc3)CC2)OC1=O.
What is the InChIKey of 4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile?
The InChIKey is SCRLDQHJPWDSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-21-10-7-19(25-18(21)24)8-11-22(12-9-19)17(23)13-15-3-5-16(14-20)6-4-15/h3-6H,2,7-13H2,1H3.
What are the key properties of 4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile?
4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile has a molecular weight of 341.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 22975686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).