N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide

C18H20BrN3O3 — CID 46498191

IUPACN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H20BrN3O3/c1-12(21-15-5-7-16(24-2)8-6-15)18(23)22-20-11-13-10-14(19)4-9-17(13)25-3/h4-12,21H,1-3H3,(H,22,23)/b20-11+
InChIKeyRBIPRARFXNSRFU-RGVLZGJSSA-N
MW406.28 g/mol
LogP3.42
Rot. Bonds7

About N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide (PubChem CID 46498191) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
PubChem CID46498191
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H20BrN3O3/c1-12(21-15-5-7-16(24-2)8-6-15)18(23)22-20-11-13-10-14(19)4-9-17(13)25-3/h4-12,21H,1-3H3,(H,22,23)/b20-11+
InChIKeyRBIPRARFXNSRFU-RGVLZGJSSA-N
XLogP3.42
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
The IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide (CID 46498191) is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
The canonical SMILES for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide is COc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2OC)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
The InChIKey is RBIPRARFXNSRFU-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-12(21-15-5-7-16(24-2)8-6-15)18(23)22-20-11-13-10-14(19)4-9-17(13)25-3/h4-12,21H,1-3H3,(H,22,23)/b20-11+.
What are the key properties of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide has a molecular weight of 406.28 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide is sourced from PubChem (CID 46498191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).