N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide

C20H22BrN3O4 — CID 5094925

IUPACN'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2)cc(Br)c1OC(C)C
InChIInChI=1S/C20H22BrN3O4/c1-13(2)28-20-16(21)9-14(10-17(20)27-3)12-22-24-19(26)11-18(25)23-15-7-5-4-6-8-15/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyCHAZRJBBVWHJDJ-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.72
Rot. Bonds8

About N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide

N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide (PubChem CID 5094925) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
PubChem CID5094925
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC NameN'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2)cc(Br)c1OC(C)C
InChIInChI=1S/C20H22BrN3O4/c1-13(2)28-20-16(21)9-14(10-17(20)27-3)12-22-24-19(26)11-18(25)23-15-7-5-4-6-8-15/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyCHAZRJBBVWHJDJ-UHFFFAOYSA-N
XLogP3.72
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3934588
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3985919
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5174740
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4542979
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 9243043
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4560640
N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 5253284
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide?
The IUPAC name of N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide (CID 5094925) is N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide.
What is the SMILES notation for N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide?
The canonical SMILES for N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide is COc1cc(C=NNC(=O)CC(=O)Nc2ccccc2)cc(Br)c1OC(C)C.
What is the InChIKey of N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide?
The InChIKey is CHAZRJBBVWHJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-13(2)28-20-16(21)9-14(10-17(20)27-3)12-22-24-19(26)11-18(25)23-15-7-5-4-6-8-15/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide?
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide has a molecular weight of 448.32 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide is sourced from PubChem (CID 5094925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).