N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide

C22H26BrN3O4 — CID 3634457

IUPACN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2CC)cc(Br)c1OCC
InChIInChI=1S/C22H26BrN3O4/c1-4-16-9-7-8-10-18(16)25-20(27)13-21(28)26-24-14-15-11-17(23)22(30-6-3)19(12-15)29-5-2/h7-12,14H,4-6,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFBMITMGNUZNVCH-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.29
Rot. Bonds10

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

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide (PubChem CID 3634457) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
PubChem CID3634457
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2CC)cc(Br)c1OCC
InChIInChI=1S/C22H26BrN3O4/c1-4-16-9-7-8-10-18(16)25-20(27)13-21(28)26-24-14-15-11-17(23)22(30-6-3)19(12-15)29-5-2/h7-12,14H,4-6,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFBMITMGNUZNVCH-UHFFFAOYSA-N
XLogP4.29
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.29
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

methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4664861
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3966983
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3287362
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126163880
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5217446
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5138659

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide (CID 3634457) is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2CC)cc(Br)c1OCC.
What is the InChIKey of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide?
The InChIKey is FBMITMGNUZNVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-4-16-9-7-8-10-18(16)25-20(27)13-21(28)26-24-14-15-11-17(23)22(30-6-3)19(12-15)29-5-2/h7-12,14H,4-6,13H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide?
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide has a molecular weight of 476.37 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide is sourced from PubChem (CID 3634457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).