N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide

C23H28BrN3O4 — CID 3938688

IUPACN'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
SMILESCCCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C23H28BrN3O4/c1-5-10-31-23-18(24)12-17(13-20(23)30-4)14-25-27-22(29)9-8-21(28)26-19-11-15(2)6-7-16(19)3/h6-7,11-14H,5,8-10H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyUWBKODOTGUZSLE-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.73
Rot. Bonds10

About N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide

N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide (PubChem CID 3938688) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
PubChem CID3938688
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC NameN'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
SMILESCCCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C23H28BrN3O4/c1-5-10-31-23-18(24)12-17(13-20(23)30-4)14-25-27-22(29)9-8-21(28)26-19-11-15(2)6-7-16(19)3/h6-7,11-14H,5,8-10H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyUWBKODOTGUZSLE-UHFFFAOYSA-N
XLogP4.73
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-methoxy-4-propoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133144017
ethyl 2-[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 5227195
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774326
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 5129271
N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
CID 5197278
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242
ethyl 2-[2-bromo-4-[[[4-(3-chloro-4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3952485
N'-[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19659166
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide (CID 3938688) is N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide is CCCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2cc(C)ccc2C)cc1OC.
What is the InChIKey of N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?
The InChIKey is UWBKODOTGUZSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-5-10-31-23-18(24)12-17(13-20(23)30-4)14-25-27-22(29)9-8-21(28)26-19-11-15(2)6-7-16(19)3/h6-7,11-14H,5,8-10H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide has a molecular weight of 490.40 g/mol, XLogP of 4.73, 10 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-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide is sourced from PubChem (CID 3938688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).