3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile

C15H18N2O2 — CID 60645396

IUPAC3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile
SMILESCCC1COC(C)CN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H18N2O2/c1-3-14-10-19-11(2)9-17(14)15(18)13-6-4-5-12(7-13)8-16/h4-7,11,14H,3,9-10H2,1-2H3
InChIKeyBXEGPSXSOWVGFQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.20
Rot. Bonds2

About 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile

3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile (PubChem CID 60645396) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile
PubChem CID60645396
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile
SMILESCCC1COC(C)CN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H18N2O2/c1-3-14-10-19-11(2)9-17(14)15(18)13-6-4-5-12(7-13)8-16/h4-7,11,14H,3,9-10H2,1-2H3
InChIKeyBXEGPSXSOWVGFQ-UHFFFAOYSA-N
XLogP2.20
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzoic acid
CID 61424863
[(2R,5S)-5-ethyl-2-methylmorpholin-4-yl]-phenylmethanone
CID 95358527
(5-ethyl-2-methylmorpholin-4-yl)-(1H-indol-6-yl)methanone
CID 61060054
6-(5-ethyl-2-methylmorpholine-4-carbonyl)pyridine-3-carbonitrile
CID 63719120
(2,5-dimethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817027
(3,5-diaminophenyl)-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 61093877
(2-bromo-4-pyridinyl)-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 103755584
2,3-dihydro-1H-isoindol-5-yl-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 103998009
(5-ethyl-2-methylmorpholin-4-yl)-(4-phenoxyphenyl)methanone
CID 42904647
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
(3-amino-4-ethoxyphenyl)-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 61094264
(2,3-difluorophenyl)-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 55100198

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile?
The IUPAC name of 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile (CID 60645396) is 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile.
What is the SMILES notation for 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile?
The canonical SMILES for 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile is CCC1COC(C)CN1C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile?
The InChIKey is BXEGPSXSOWVGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-14-10-19-11(2)9-17(14)15(18)13-6-4-5-12(7-13)8-16/h4-7,11,14H,3,9-10H2,1-2H3.
What are the key properties of 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile?
3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile is sourced from PubChem (CID 60645396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).