3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one

C23H27BrN2O5 — CID 149223316

IUPAC3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
SMILESCCOC(C(=O)C/N=C/c1cc(OC)c(Br)c(OC)c1)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C23H27BrN2O5/c1-5-30-23(16-6-7-17-19(12-16)31-9-8-26(17)2)18(27)14-25-13-15-10-20(28-3)22(24)21(11-15)29-4/h6-7,10-13,23H,5,8-9,14H2,1-4H3/b25-13+
InChIKeyXIWGJRKRMRWFKL-DHRITJCHSA-N
MW491.38 g/mol
LogP4.06
Rot. Bonds9

About 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one

3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one (PubChem CID 149223316) has the molecular formula C23H27BrN2O5 and a molecular weight of 491.38 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
PubChem CID149223316
Molecular FormulaC23H27BrN2O5
Molecular Weight491.38 g/mol
Exact Mass490.11
IUPAC Name3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
SMILESCCOC(C(=O)C/N=C/c1cc(OC)c(Br)c(OC)c1)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C23H27BrN2O5/c1-5-30-23(16-6-7-17-19(12-16)31-9-8-26(17)2)18(27)14-25-13-15-10-20(28-3)22(24)21(11-15)29-4/h6-7,10-13,23H,5,8-9,14H2,1-4H3/b25-13+
InChIKeyXIWGJRKRMRWFKL-DHRITJCHSA-N
XLogP4.06
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one?
The IUPAC name of 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one (CID 149223316) is 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one?
The canonical SMILES for 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one is CCOC(C(=O)C/N=C/c1cc(OC)c(Br)c(OC)c1)c1ccc2c(c1)OCCN2C.
What is the InChIKey of 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one?
The InChIKey is XIWGJRKRMRWFKL-DHRITJCHSA-N. The full InChI is InChI=1S/C23H27BrN2O5/c1-5-30-23(16-6-7-17-19(12-16)31-9-8-26(17)2)18(27)14-25-13-15-10-20(28-3)22(24)21(11-15)29-4/h6-7,10-13,23H,5,8-9,14H2,1-4H3/b25-13+.
What are the key properties of 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one?
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one has a molecular weight of 491.38 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one is sourced from PubChem (CID 149223316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).