N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide

C27H28BrN3O4 — CID 3287362

IUPACN'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
SMILESCCc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C27H28BrN3O4/c1-4-21-7-5-6-8-23(21)30-25(32)15-26(33)31-29-16-20-13-22(28)27(24(14-20)34-3)35-17-19-11-9-18(2)10-12-19/h5-14,16H,4,15,17H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyUFPCNCIWONZYCX-UHFFFAOYSA-N
MW538.44 g/mol
LogP5.39
Rot. Bonds10

About N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide

N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide (PubChem CID 3287362) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
PubChem CID3287362
Molecular FormulaC27H28BrN3O4
Molecular Weight538.44 g/mol
Exact Mass537.13
IUPAC NameN'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
SMILESCCc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C27H28BrN3O4/c1-4-21-7-5-6-8-23(21)30-25(32)15-26(33)31-29-16-20-13-22(28)27(24(14-20)34-3)35-17-19-11-9-18(2)10-12-19/h5-14,16H,4,15,17H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyUFPCNCIWONZYCX-UHFFFAOYSA-N
XLogP5.39
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 55.39
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-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3966983
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 3643750
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19659254
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylsulfanylacetamide
CID 126191692
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5010990
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5227319
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4664861

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?
The IUPAC name of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide (CID 3287362) is N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide.
What is the SMILES notation for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?
The canonical SMILES for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide is CCc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?
The InChIKey is UFPCNCIWONZYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4/c1-4-21-7-5-6-8-23(21)30-25(32)15-26(33)31-29-16-20-13-22(28)27(24(14-20)34-3)35-17-19-11-9-18(2)10-12-19/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-(2-ethylphenyl)propanediamide?
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide has a molecular weight of 538.44 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide is sourced from PubChem (CID 3287362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).