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

C22H26BrN3O5 — CID 72537620

IUPACN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
SMILESCCOC(C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C22H26BrN3O5/c1-5-30-21(15-6-7-16-17(12-15)31-9-8-26(16)2)22(27)25-24-13-14-10-18(28-3)20(23)19(11-14)29-4/h6-7,10-13,21H,5,8-9H2,1-4H3,(H,25,27)
InChIKeyQYIPTQINHSQNMB-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.52
Rot. Bonds8

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

N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide (PubChem CID 72537620) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
PubChem CID72537620
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
SMILESCCOC(C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C22H26BrN3O5/c1-5-30-21(15-6-7-16-17(12-15)31-9-8-26(16)2)22(27)25-24-13-14-10-18(28-3)20(23)19(11-14)29-4/h6-7,10-13,21H,5,8-9H2,1-4H3,(H,25,27)
InChIKeyQYIPTQINHSQNMB-UHFFFAOYSA-N
XLogP3.52
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537591
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
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide
CID 72537608
3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 157353011
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide
CID 59185959
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(E)-(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
CID 59185858
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
CID 72537518
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
CID 72537601
3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide
CID 170876312
N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
CID 59185901
N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
CID 59185876

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
The IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide (CID 72537620) is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide.
What is the SMILES notation for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
The canonical SMILES for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide is CCOC(C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c1ccc2c(c1)OCCN2C.
What is the InChIKey of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
The InChIKey is QYIPTQINHSQNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-5-30-21(15-6-7-16-17(12-15)31-9-8-26(16)2)22(27)25-24-13-14-10-18(28-3)20(23)19(11-14)29-4/h6-7,10-13,21H,5,8-9H2,1-4H3,(H,25,27).
What are the key properties of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide?
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide has a molecular weight of 492.37 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide is sourced from PubChem (CID 72537620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).