3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide

C19H24ClIN4O — CID 111099673

IUPAC3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCC(=O)Nc2ccc(C)cc2Cl)c1.I
InChIInChI=1S/C19H23ClN4O.HI/c1-12-4-5-17(16(20)11-12)24-18(25)6-7-22-19(21)23-15-9-13(2)8-14(3)10-15;/h4-5,8-11H,6-7H2,1-3H3,(H,24,25)(H3,21,22,23);1H
InChIKeyUTZCSNZBDFEOKR-UHFFFAOYSA-N
MW486.79 g/mol
LogP4.64
Rot. Bonds5

About 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide

3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide (PubChem CID 111099673) has the molecular formula C19H24ClIN4O and a molecular weight of 486.79 g/mol. Its IUPAC name is 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
PubChem CID111099673
Molecular FormulaC19H24ClIN4O
Molecular Weight486.79 g/mol
Exact Mass486.07
IUPAC Name3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCC(=O)Nc2ccc(C)cc2Cl)c1.I
InChIInChI=1S/C19H23ClN4O.HI/c1-12-4-5-17(16(20)11-12)24-18(25)6-7-22-19(21)23-15-9-13(2)8-14(3)10-15;/h4-5,8-11H,6-7H2,1-3H3,(H,24,25)(H3,21,22,23);1H
InChIKeyUTZCSNZBDFEOKR-UHFFFAOYSA-N
XLogP4.64
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.79
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3,5-dimethylanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092416
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094215
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 111099716
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
3-amino-N-(2-chloro-4-methylphenyl)-3-sulfanylidenepropanamide
CID 28967971
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060956
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
CID 111054577
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092453
2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111024765
2-(3-bromoanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9080359
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936
3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide
CID 111092334

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide (CID 111099673) is 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCC(=O)Nc2ccc(C)cc2Cl)c1.I.
What is the InChIKey of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?
The InChIKey is UTZCSNZBDFEOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O.HI/c1-12-4-5-17(16(20)11-12)24-18(25)6-7-22-19(21)23-15-9-13(2)8-14(3)10-15;/h4-5,8-11H,6-7H2,1-3H3,(H,24,25)(H3,21,22,23);1H.
What are the key properties of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide has a molecular weight of 486.79 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 111099673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).