3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile

C18H25N3O2 — CID 134072933

IUPAC3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile
SMILESN#Cc1cccc(N2CCOCC3(CCCN(CCO)C3)C2)c1
InChIInChI=1S/C18H25N3O2/c19-12-16-3-1-4-17(11-16)21-8-10-23-15-18(14-21)5-2-6-20(13-18)7-9-22/h1,3-4,11,22H,2,5-10,13-15H2
InChIKeyXKRNQNDBUASOBP-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.47
Rot. Bonds3

About 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile

3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile (PubChem CID 134072933) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile
PubChem CID134072933
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile
SMILESN#Cc1cccc(N2CCOCC3(CCCN(CCO)C3)C2)c1
InChIInChI=1S/C18H25N3O2/c19-12-16-3-1-4-17(11-16)21-8-10-23-15-18(14-21)5-2-6-20(13-18)7-9-22/h1,3-4,11,22H,2,5-10,13-15H2
InChIKeyXKRNQNDBUASOBP-UHFFFAOYSA-N
XLogP1.47
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

11-(3-cyanophenyl)-N-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane-2-carboxamide
CID 131656391
3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155838829
3-[2-(6-methylpyridine-3-carbonyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile
CID 155874159
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile
CID 171327434
3-(4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)benzonitrile
CID 131643298
8-(3-cyanophenyl)-N,N-dimethyl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 131650245
11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155856750
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
6-[(6S)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile
CID 97494753
(6R)-11-pyridin-3-yl-2-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372839
3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile
CID 97471967
2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155854353

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile?
The IUPAC name of 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile (CID 134072933) is 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile is N#Cc1cccc(N2CCOCC3(CCCN(CCO)C3)C2)c1.
What is the InChIKey of 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile?
The InChIKey is XKRNQNDBUASOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c19-12-16-3-1-4-17(11-16)21-8-10-23-15-18(14-21)5-2-6-20(13-18)7-9-22/h1,3-4,11,22H,2,5-10,13-15H2.
What are the key properties of 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile?
3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile has a molecular weight of 315.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile is sourced from PubChem (CID 134072933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).