N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide

C20H22BrN3O4 — CID 3918466

IUPACN'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
SMILESCCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C20H22BrN3O4/c1-4-28-20-15(21)9-14(10-17(20)27-3)12-22-24-19(26)11-18(25)23-16-8-6-5-7-13(16)2/h5-10,12H,4,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyNKOVDNSMQUROPD-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.64
Rot. Bonds8

About N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide

N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide (PubChem CID 3918466) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
PubChem CID3918466
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC NameN'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
SMILESCCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C20H22BrN3O4/c1-4-28-20-15(21)9-14(10-17(20)27-3)12-22-24-19(26)11-18(25)23-16-8-6-5-7-13(16)2/h5-10,12H,4,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyNKOVDNSMQUROPD-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
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

ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3966983
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379926
2-[2-bromo-4-(hydroxyiminomethyl)-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 57365555
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3287362
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide (CID 3918466) is N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide is CCOc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccccc2C)cc1OC.
What is the InChIKey of N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The InChIKey is NKOVDNSMQUROPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-4-28-20-15(21)9-14(10-17(20)27-3)12-22-24-19(26)11-18(25)23-16-8-6-5-7-13(16)2/h5-10,12H,4,11H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide has a molecular weight of 448.32 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide is sourced from PubChem (CID 3918466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).