3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

C20H24ClIN4O — CID 111092453

IUPAC3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCc1c(Cl)cccc1NC(=O)CC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C20H23ClN4O.HI/c1-13-17(21)6-3-7-18(13)25-19(26)10-11-23-20(22)24-16-9-8-14-4-2-5-15(14)12-16;/h3,6-9,12H,2,4-5,10-11H2,1H3,(H,25,26)(H3,22,23,24);1H
InChIKeyFZQKYEQGHSPJTO-UHFFFAOYSA-N
MW498.80 g/mol
LogP4.51
Rot. Bonds5

About 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (PubChem CID 111092453) has the molecular formula C20H24ClIN4O and a molecular weight of 498.80 g/mol. Its IUPAC name is 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
PubChem CID111092453
Molecular FormulaC20H24ClIN4O
Molecular Weight498.80 g/mol
Exact Mass498.07
IUPAC Name3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCc1c(Cl)cccc1NC(=O)CC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C20H23ClN4O.HI/c1-13-17(21)6-3-7-18(13)25-19(26)10-11-23-20(22)24-16-9-8-14-4-2-5-15(14)12-16;/h3,6-9,12H,2,4-5,10-11H2,1H3,(H,25,26)(H3,22,23,24);1H
InChIKeyFZQKYEQGHSPJTO-UHFFFAOYSA-N
XLogP4.51
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.80
LogP ≤ 54.51
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-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide
CID 111094248
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076898
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092419
3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092447
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 19648896
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055808
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092451
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
3-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092466

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (CID 111092453) is 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is Cc1c(Cl)cccc1NC(=O)CC/N=C(\N)Nc1ccc2c(c1)CCC2.I.
What is the InChIKey of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The InChIKey is FZQKYEQGHSPJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O.HI/c1-13-17(21)6-3-7-18(13)25-19(26)10-11-23-20(22)24-16-9-8-14-4-2-5-15(14)12-16;/h3,6-9,12H,2,4-5,10-11H2,1H3,(H,25,26)(H3,22,23,24);1H.
What are the key properties of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide has a molecular weight of 498.80 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 111092453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).