N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

C27H28BrN3O5 — CID 3269751

IUPACN'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1
InChIInChI=1S/C27H28BrN3O5/c1-4-35-22-11-9-21(10-12-22)30-25(32)15-26(33)31-29-16-20-13-23(28)27(24(14-20)34-3)36-17-19-7-5-18(2)6-8-19/h5-14,16H,4,15,17H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyDQNCRZOVMOSWPI-UHFFFAOYSA-N
MW554.44 g/mol
LogP5.22
Rot. Bonds11

About N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (PubChem CID 3269751) has the molecular formula C27H28BrN3O5 and a molecular weight of 554.44 g/mol. Its IUPAC name is N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
PubChem CID3269751
Molecular FormulaC27H28BrN3O5
Molecular Weight554.44 g/mol
Exact Mass553.12
IUPAC NameN'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1
InChIInChI=1S/C27H28BrN3O5/c1-4-35-22-11-9-21(10-12-22)30-25(32)15-26(33)31-29-16-20-13-23(28)27(24(14-20)34-3)36-17-19-7-5-18(2)6-8-19/h5-14,16H,4,15,17H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyDQNCRZOVMOSWPI-UHFFFAOYSA-N
XLogP5.22
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5227319
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3287362
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3645255
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5032597
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4533761
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 3643750
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The IUPAC name of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (CID 3269751) is N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.
What is the SMILES notation for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The canonical SMILES for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is CCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1.
What is the InChIKey of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The InChIKey is DQNCRZOVMOSWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O5/c1-4-35-22-11-9-21(10-12-22)30-25(32)15-26(33)31-29-16-20-13-23(28)27(24(14-20)34-3)36-17-19-7-5-18(2)6-8-19/h5-14,16H,4,15,17H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide has a molecular weight of 554.44 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is sourced from PubChem (CID 3269751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).