(2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine

C19H27NO — CID 144958559

IUPAC(2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC[C@H]1CNc2cc(/C=C3\CC(C)C[C@@H](C)C3)ccc2O1
InChIInChI=1S/C19H27NO/c1-4-17-12-20-18-11-15(5-6-19(18)21-17)10-16-8-13(2)7-14(3)9-16/h5-6,10-11,13-14,17,20H,4,7-9,12H2,1-3H3/b16-10-/t13-,14?,17+/m1/s1
InChIKeyJUOLIZYHRGMBJF-OYCHXPLPSA-N
MW285.43 g/mol
LogP5.11
Rot. Bonds2

About (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine

(2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 144958559) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID144958559
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC[C@H]1CNc2cc(/C=C3\CC(C)C[C@@H](C)C3)ccc2O1
InChIInChI=1S/C19H27NO/c1-4-17-12-20-18-11-15(5-6-19(18)21-17)10-16-8-13(2)7-14(3)9-16/h5-6,10-11,13-14,17,20H,4,7-9,12H2,1-3H3/b16-10-/t13-,14?,17+/m1/s1
InChIKeyJUOLIZYHRGMBJF-OYCHXPLPSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine (CID 144958559) is (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine is CC[C@H]1CNc2cc(/C=C3\CC(C)C[C@@H](C)C3)ccc2O1.
What is the InChIKey of (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is JUOLIZYHRGMBJF-OYCHXPLPSA-N. The full InChI is InChI=1S/C19H27NO/c1-4-17-12-20-18-11-15(5-6-19(18)21-17)10-16-8-13(2)7-14(3)9-16/h5-6,10-11,13-14,17,20H,4,7-9,12H2,1-3H3/b16-10-/t13-,14?,17+/m1/s1.
What are the key properties of (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
(2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 285.43 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(5R)-3,5-dimethylcyclohexylidene]methyl]-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 144958559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).