3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide

C17H20BrIN4O2 — CID 111076842

IUPAC3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCC(=O)Nc1ccc(Br)cc1.I
InChIInChI=1S/C17H19BrN4O2.HI/c1-24-15-5-3-2-4-14(15)22-17(19)20-11-10-16(23)21-13-8-6-12(18)7-9-13;/h2-9H,10-11H2,1H3,(H,21,23)(H3,19,20,22);1H
InChIKeyJZSDZBIIROLTOE-UHFFFAOYSA-N
MW519.18 g/mol
LogP3.83
Rot. Bonds6

About 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide

3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide (PubChem CID 111076842) has the molecular formula C17H20BrIN4O2 and a molecular weight of 519.18 g/mol. Its IUPAC name is 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
PubChem CID111076842
Molecular FormulaC17H20BrIN4O2
Molecular Weight519.18 g/mol
Exact Mass517.98
IUPAC Name3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCC(=O)Nc1ccc(Br)cc1.I
InChIInChI=1S/C17H19BrN4O2.HI/c1-24-15-5-3-2-4-14(15)22-17(19)20-11-10-16(23)21-13-8-6-12(18)7-9-13;/h2-9H,10-11H2,1H3,(H,21,23)(H3,19,20,22);1H
InChIKeyJZSDZBIIROLTOE-UHFFFAOYSA-N
XLogP3.83
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.18
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076892
3-(4-bromoanilino)-N-(2-methoxyphenyl)propanamide
CID 109039232
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
1-(2-methoxyphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111054622
3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076856
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063389
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
N-(4-bromophenyl)-2-(2-methoxyphenyl)acetamide
CID 2263112
2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809871
(4-bromophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate
CID 1297873
2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine
CID 111809596

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide (CID 111076842) is 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide is COc1ccccc1N/C(N)=N/CCC(=O)Nc1ccc(Br)cc1.I.
What is the InChIKey of 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The InChIKey is JZSDZBIIROLTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2.HI/c1-24-15-5-3-2-4-14(15)22-17(19)20-11-10-16(23)21-13-8-6-12(18)7-9-13;/h2-9H,10-11H2,1H3,(H,21,23)(H3,19,20,22);1H.
What are the key properties of 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide has a molecular weight of 519.18 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111076842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).