N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide

C22H26BrN3O5 — CID 3623426

IUPACN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2OC)cc(Br)c1OCC
InChIInChI=1S/C22H26BrN3O5/c1-4-30-19-13-15(12-16(23)22(19)31-5-2)14-24-26-21(28)11-10-20(27)25-17-8-6-7-9-18(17)29-3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGIZHZWMBJLUDGW-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.12
Rot. Bonds11

About N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide (PubChem CID 3623426) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
PubChem CID3623426
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2OC)cc(Br)c1OCC
InChIInChI=1S/C22H26BrN3O5/c1-4-30-19-13-15(12-16(23)22(19)31-5-2)14-24-26-21(28)11-10-20(27)25-17-8-6-7-9-18(17)29-3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGIZHZWMBJLUDGW-UHFFFAOYSA-N
XLogP4.12
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
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

N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3985919
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4238343
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
N'-[(3-ethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 4264592
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205
(4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 94833771
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4002758

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide (CID 3623426) is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2OC)cc(Br)c1OCC.
What is the InChIKey of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The InChIKey is GIZHZWMBJLUDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-4-30-19-13-15(12-16(23)22(19)31-5-2)14-24-26-21(28)11-10-20(27)25-17-8-6-7-9-18(17)29-3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide has a molecular weight of 492.37 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide is sourced from PubChem (CID 3623426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).