N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

C26H25BrClN3O5 — CID 3645255

IUPACN'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C26H25BrClN3O5/c1-3-35-20-10-8-19(9-11-20)30-24(32)14-25(33)31-29-15-17-12-21(27)26(23(13-17)34-2)36-16-18-6-4-5-7-22(18)28/h4-13,15H,3,14,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyNHSLCIADADKXAU-UHFFFAOYSA-N
MW574.86 g/mol
LogP5.57
Rot. Bonds11

About N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (PubChem CID 3645255) has the molecular formula C26H25BrClN3O5 and a molecular weight of 574.86 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
PubChem CID3645255
Molecular FormulaC26H25BrClN3O5
Molecular Weight574.86 g/mol
Exact Mass573.07
IUPAC NameN'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C26H25BrClN3O5/c1-3-35-20-10-8-19(9-11-20)30-24(32)14-25(33)31-29-15-17-12-21(27)26(23(13-17)34-2)36-16-18-6-4-5-7-22(18)28/h4-13,15H,3,14,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyNHSLCIADADKXAU-UHFFFAOYSA-N
XLogP5.57
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.86
LogP ≤ 55.57
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'-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19659257
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3315682
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3969739
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4002758
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126364183
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide
CID 4548151
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5023320
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The IUPAC name of N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (CID 3645255) is N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.
What is the SMILES notation for N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The canonical SMILES for N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is CCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1.
What is the InChIKey of N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The InChIKey is NHSLCIADADKXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClN3O5/c1-3-35-20-10-8-19(9-11-20)30-24(32)14-25(33)31-29-15-17-12-21(27)26(23(13-17)34-2)36-16-18-6-4-5-7-22(18)28/h4-13,15H,3,14,16H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide has a molecular weight of 574.86 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is sourced from PubChem (CID 3645255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).