6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one

C21H22N2O3 — CID 143969102

IUPAC6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESC=Nc1cc(-c2ccc3c(c2)COC(=O)N3)ccc1OC1CCCCC1
InChIInChI=1S/C21H22N2O3/c1-22-19-12-15(8-10-20(19)26-17-5-3-2-4-6-17)14-7-9-18-16(11-14)13-25-21(24)23-18/h7-12,17H,1-6,13H2,(H,23,24)
InChIKeyBOEYZALPILBJTN-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.46
Rot. Bonds4

About 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one

6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 143969102) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one
PubChem CID143969102
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESC=Nc1cc(-c2ccc3c(c2)COC(=O)N3)ccc1OC1CCCCC1
InChIInChI=1S/C21H22N2O3/c1-22-19-12-15(8-10-20(19)26-17-5-3-2-4-6-17)14-7-9-18-16(11-14)13-25-21(24)23-18/h7-12,17H,1-6,13H2,(H,23,24)
InChIKeyBOEYZALPILBJTN-UHFFFAOYSA-N
XLogP5.46
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?
The IUPAC name of 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one (CID 143969102) is 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?
The canonical SMILES for 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one is C=Nc1cc(-c2ccc3c(c2)COC(=O)N3)ccc1OC1CCCCC1.
What is the InChIKey of 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?
The InChIKey is BOEYZALPILBJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-19-12-15(8-10-20(19)26-17-5-3-2-4-6-17)14-7-9-18-16(11-14)13-25-21(24)23-18/h7-12,17H,1-6,13H2,(H,23,24).
What are the key properties of 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?
6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 350.42 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-cyclohexyloxy-3-(methylideneamino)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 143969102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).