N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide

C21H23Br2N3O4 — CID 3971925

IUPACN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
SMILESCCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc(Br)c1OCC
InChIInChI=1S/C21H23Br2N3O4/c1-4-29-18-11-14(10-16(23)19(18)30-5-2)12-24-26-21(28)13(3)20(27)25-17-9-7-6-8-15(17)22/h6-13H,4-5H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyROYFUKQOSITJKF-UHFFFAOYSA-N
MW541.24 g/mol
LogP4.73
Rot. Bonds9

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

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide (PubChem CID 3971925) has the molecular formula C21H23Br2N3O4 and a molecular weight of 541.24 g/mol. Its IUPAC name is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
PubChem CID3971925
Molecular FormulaC21H23Br2N3O4
Molecular Weight541.24 g/mol
Exact Mass539.01
IUPAC NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
SMILESCCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc(Br)c1OCC
InChIInChI=1S/C21H23Br2N3O4/c1-4-29-18-11-14(10-16(23)19(18)30-5-2)12-24-26-21(28)13(3)20(27)25-17-9-7-6-8-15(17)22/h6-13H,4-5H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyROYFUKQOSITJKF-UHFFFAOYSA-N
XLogP4.73
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.24
LogP ≤ 54.73
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-(2-bromophenyl)-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3487671
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3875068
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 5138662
N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3897659
N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
CID 4285375
N-(2-bromophenyl)-N'-[(2-ethoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 4619867
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
N-(2-bromophenyl)-N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 4014543
N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide
CID 3371502
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509515
N-(2-bromophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]-2-methylpropanediamide
CID 5180733
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide?
The IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide (CID 3971925) is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide.
What is the SMILES notation for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide?
The canonical SMILES for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide is CCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc(Br)c1OCC.
What is the InChIKey of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide?
The InChIKey is ROYFUKQOSITJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2N3O4/c1-4-29-18-11-14(10-16(23)19(18)30-5-2)12-24-26-21(28)13(3)20(27)25-17-9-7-6-8-15(17)22/h6-13H,4-5H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide?
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide has a molecular weight of 541.24 g/mol, XLogP of 4.73, 9 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-bromophenyl)-2-methylpropanediamide is sourced from PubChem (CID 3971925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).