3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide

C18H22BrIN4O3 — CID 111076892

IUPAC3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCC(=O)Nc2ccc(Br)cc2)c1.I
InChIInChI=1S/C18H21BrN4O3.HI/c1-25-14-7-8-16(26-2)15(11-14)23-18(20)21-10-9-17(24)22-13-5-3-12(19)4-6-13;/h3-8,11H,9-10H2,1-2H3,(H,22,24)(H3,20,21,23);1H
InChIKeyJGZBWORFZGDHQQ-UHFFFAOYSA-N
MW549.21 g/mol
LogP3.84
Rot. Bonds7

About 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide

3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide (PubChem CID 111076892) has the molecular formula C18H22BrIN4O3 and a molecular weight of 549.21 g/mol. Its IUPAC name is 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
PubChem CID111076892
Molecular FormulaC18H22BrIN4O3
Molecular Weight549.21 g/mol
Exact Mass547.99
IUPAC Name3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCC(=O)Nc2ccc(Br)cc2)c1.I
InChIInChI=1S/C18H21BrN4O3.HI/c1-25-14-7-8-16(26-2)15(11-14)23-18(20)21-10-9-17(24)22-13-5-3-12(19)4-6-13;/h3-8,11H,9-10H2,1-2H3,(H,22,24)(H3,20,21,23);1H
InChIKeyJGZBWORFZGDHQQ-UHFFFAOYSA-N
XLogP3.84
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.21
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076842
3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092447
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-ethylacetamide
CID 111032082
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
(3E)-3-amino-N-(2,5-dimethoxyphenyl)-3-hydroxyiminopropanamide
CID 42588010
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111031749
N-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111095002
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide
CID 111092334
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide (CID 111076892) is 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCC(=O)Nc2ccc(Br)cc2)c1.I.
What is the InChIKey of 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The InChIKey is JGZBWORFZGDHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3.HI/c1-25-14-7-8-16(26-2)15(11-14)23-18(20)21-10-9-17(24)22-13-5-3-12(19)4-6-13;/h3-8,11H,9-10H2,1-2H3,(H,22,24)(H3,20,21,23);1H.
What are the key properties of 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide has a molecular weight of 549.21 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111076892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).