N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C21H23BrN2O5 — CID 5163742

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCOc1cc(C=NNC(=O)CC2(C)OCCO2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H23BrN2O5/c1-21(28-8-9-29-21)12-19(25)24-23-13-16-10-17(22)20(18(11-16)26-2)27-14-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12,14H2,1-2H3,(H,24,25)
InChIKeyIHQGOLCNGUEJLB-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.64
Rot. Bonds8

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 5163742) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID5163742
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCOc1cc(C=NNC(=O)CC2(C)OCCO2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H23BrN2O5/c1-21(28-8-9-29-21)12-19(25)24-23-13-16-10-17(22)20(18(11-16)26-2)27-14-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12,14H2,1-2H3,(H,24,25)
InChIKeyIHQGOLCNGUEJLB-UHFFFAOYSA-N
XLogP3.64
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19183354
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 19190864
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylsulfanylacetamide
CID 126191692
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3875068
N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylbutanamide
CID 9396743
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]pentanamide
CID 110506799

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 5163742) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is COc1cc(C=NNC(=O)CC2(C)OCCO2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is IHQGOLCNGUEJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-21(28-8-9-29-21)12-19(25)24-23-13-16-10-17(22)20(18(11-16)26-2)27-14-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12,14H2,1-2H3,(H,24,25).
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 463.33 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 5163742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).