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

C19H24ClIN4O3 — CID 111092447

IUPAC3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCC(=O)Nc2cccc(Cl)c2C)c1.I
InChIInChI=1S/C19H23ClN4O3.HI/c1-12-14(20)5-4-6-15(12)23-18(25)9-10-22-19(21)24-16-11-13(26-2)7-8-17(16)27-3;/h4-8,11H,9-10H2,1-3H3,(H,23,25)(H3,21,22,24);1H
InChIKeyHKJIESUFRYSAJD-UHFFFAOYSA-N
MW518.78 g/mol
LogP4.04
Rot. Bonds7

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

3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (PubChem CID 111092447) has the molecular formula C19H24ClIN4O3 and a molecular weight of 518.78 g/mol. Its IUPAC name is 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
PubChem CID111092447
Molecular FormulaC19H24ClIN4O3
Molecular Weight518.78 g/mol
Exact Mass518.06
IUPAC Name3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCC(=O)Nc2cccc(Cl)c2C)c1.I
InChIInChI=1S/C19H23ClN4O3.HI/c1-12-14(20)5-4-6-15(12)23-18(25)9-10-22-19(21)24-16-11-13(26-2)7-8-17(16)27-3;/h4-8,11H,9-10H2,1-3H3,(H,23,25)(H3,21,22,24);1H
InChIKeyHKJIESUFRYSAJD-UHFFFAOYSA-N
XLogP4.04
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.78
LogP ≤ 54.04
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

N-(3-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)propanamide
CID 109038272
3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076892
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092416
3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092419
N-(3-chloro-2-methylphenyl)-N'-(2-methoxy-5-methylphenyl)propanediamide
CID 108955088
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092453
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111071449
2-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 9099219
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111085042
2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111032340

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (CID 111092447) is 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCC(=O)Nc2cccc(Cl)c2C)c1.I.
What is the InChIKey of 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The InChIKey is HKJIESUFRYSAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3.HI/c1-12-14(20)5-4-6-15(12)23-18(25)9-10-22-19(21)24-16-11-13(26-2)7-8-17(16)27-3;/h4-8,11H,9-10H2,1-3H3,(H,23,25)(H3,21,22,24);1H.
What are the key properties of 3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide has a molecular weight of 518.78 g/mol, XLogP of 4.04, 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-(3-chloro-2-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 111092447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).