N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

C26H26BrN3O4 — CID 3636874

IUPACN-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
SMILESCOc1ccc(CC(=O)NC(C)C(=O)NN=Cc2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C26H26BrN3O4/c1-18(29-25(31)15-19-8-11-22(33-2)12-9-19)26(32)30-28-16-21-10-13-24(23(27)14-21)34-17-20-6-4-3-5-7-20/h3-14,16,18H,15,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyZJKXMKNLKVYAGO-UHFFFAOYSA-N
MW524.42 g/mol
LogP4.23
Rot. Bonds10

About N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (PubChem CID 3636874) has the molecular formula C26H26BrN3O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
PubChem CID3636874
Molecular FormulaC26H26BrN3O4
Molecular Weight524.42 g/mol
Exact Mass523.11
IUPAC NameN-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
SMILESCOc1ccc(CC(=O)NC(C)C(=O)NN=Cc2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C26H26BrN3O4/c1-18(29-25(31)15-19-8-11-22(33-2)12-9-19)26(32)30-28-16-21-10-13-24(23(27)14-21)34-17-20-6-4-3-5-7-20/h3-14,16,18H,15,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyZJKXMKNLKVYAGO-UHFFFAOYSA-N
XLogP4.23
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3955982
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4575722
2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4241637
N-[(4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3693405
N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 5013948
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 5233220
N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 5114407
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 3953884
2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3428880
N-[(5-bromo-2-butoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3902744
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246135
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5218424

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The IUPAC name of N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (CID 3636874) is N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.
What is the SMILES notation for N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The canonical SMILES for N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is COc1ccc(CC(=O)NC(C)C(=O)NN=Cc2ccc(OCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The InChIKey is ZJKXMKNLKVYAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4/c1-18(29-25(31)15-19-8-11-22(33-2)12-9-19)26(32)30-28-16-21-10-13-24(23(27)14-21)34-17-20-6-4-3-5-7-20/h3-14,16,18H,15,17H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide has a molecular weight of 524.42 g/mol, XLogP of 4.23, 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-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 3636874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).