N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide

C22H22BrN3O4 — CID 5129271

IUPACN'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
SMILESC#CCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H22BrN3O4/c1-5-8-30-22-17(23)10-16(11-19(22)29-4)13-24-26-21(28)12-20(27)25-18-7-6-14(2)9-15(18)3/h1,6-7,9-11,13H,8,12H2,2-4H3,(H,25,27)(H,26,28)
InChIKeyHOZWATBZZXZRFB-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.57
Rot. Bonds8

About N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide

N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide (PubChem CID 5129271) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
PubChem CID5129271
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC NameN'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
SMILESC#CCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H22BrN3O4/c1-5-8-30-22-17(23)10-16(11-19(22)29-4)13-24-26-21(28)12-20(27)25-18-7-6-14(2)9-15(18)3/h1,6-7,9-11,13H,8,12H2,2-4H3,(H,25,27)(H,26,28)
InChIKeyHOZWATBZZXZRFB-UHFFFAOYSA-N
XLogP3.57
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.57
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 135613448
1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5114458
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 3475732
methyl 2-[2-bromo-4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5233149
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 126057291
N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5204637
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3430902
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 3978746
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3938688

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide (CID 5129271) is N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide is C#CCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)cc1OC.
What is the InChIKey of N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?
The InChIKey is HOZWATBZZXZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-5-8-30-22-17(23)10-16(11-19(22)29-4)13-24-26-21(28)12-20(27)25-18-7-6-14(2)9-15(18)3/h1,6-7,9-11,13H,8,12H2,2-4H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide has a molecular weight of 472.34 g/mol, XLogP of 3.57, 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-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 5129271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).