1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine

C24H29N3O — CID 143411195

IUPAC1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine
SMILES[H]/N=C/C1=C(/C(C)=N/[H])Oc2c(C)cccc2N1c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C24H29N3O/c1-14-9-8-10-19-22(14)28-23(17(4)26)20(13-25)27(19)21-15(2)11-18(12-16(21)3)24(5,6)7/h8-13,25-26H,1-7H3/b25-13+,26-17+
InChIKeyQXPDVIOPFCVHAD-OBBBYGSZSA-N
MW375.52 g/mol
LogP6.34
Rot. Bonds3

About 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine

1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine (PubChem CID 143411195) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine.

Molecular Properties

Compound Name1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine
PubChem CID143411195
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine
SMILES[H]/N=C/C1=C(/C(C)=N/[H])Oc2c(C)cccc2N1c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C24H29N3O/c1-14-9-8-10-19-22(14)28-23(17(4)26)20(13-25)27(19)21-15(2)11-18(12-16(21)3)24(5,6)7/h8-13,25-26H,1-7H3/b25-13+,26-17+
InChIKeyQXPDVIOPFCVHAD-OBBBYGSZSA-N
XLogP6.34
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 56.34
H-Bond Donors ≤ 52
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 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine?
The IUPAC name of 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine (CID 143411195) is 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine.
What is the SMILES notation for 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine?
The canonical SMILES for 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine is [H]/N=C/C1=C(/C(C)=N/[H])Oc2c(C)cccc2N1c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine?
The InChIKey is QXPDVIOPFCVHAD-OBBBYGSZSA-N. The full InChI is InChI=1S/C24H29N3O/c1-14-9-8-10-19-22(14)28-23(17(4)26)20(13-25)27(19)21-15(2)11-18(12-16(21)3)24(5,6)7/h8-13,25-26H,1-7H3/b25-13+,26-17+.
What are the key properties of 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine?
1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine has a molecular weight of 375.52 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butyl-2,6-dimethylphenyl)-3-methanimidoyl-8-methyl-1,4-benzoxazin-2-yl]ethanimine is sourced from PubChem (CID 143411195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).