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

C20H24BrIN4O — CID 111094248

IUPAC3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide
SMILESCc1ccc(Br)cc1NC(=O)CC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C20H23BrN4O.HI/c1-13-5-7-16(21)12-18(13)25-19(26)9-10-23-20(22)24-17-8-6-14-3-2-4-15(14)11-17;/h5-8,11-12H,2-4,9-10H2,1H3,(H,25,26)(H3,22,23,24);1H
InChIKeyNUGPGMFGNRVWQO-UHFFFAOYSA-N
MW543.25 g/mol
LogP4.62
Rot. Bonds5

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

3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide (PubChem CID 111094248) has the molecular formula C20H24BrIN4O and a molecular weight of 543.25 g/mol. Its IUPAC name is 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide
PubChem CID111094248
Molecular FormulaC20H24BrIN4O
Molecular Weight543.25 g/mol
Exact Mass542.02
IUPAC Name3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide
SMILESCc1ccc(Br)cc1NC(=O)CC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C20H23BrN4O.HI/c1-13-5-7-16(21)12-18(13)25-19(26)9-10-23-20(22)24-17-8-6-14-3-2-4-15(14)11-17;/h5-8,11-12H,2-4,9-10H2,1H3,(H,25,26)(H3,22,23,24);1H
InChIKeyNUGPGMFGNRVWQO-UHFFFAOYSA-N
XLogP4.62
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.25
LogP ≤ 54.62
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

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3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094215
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
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CID 111043516
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3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094209
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
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1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111063702
3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide
CID 111092334
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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide (CID 111094248) is 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide is Cc1ccc(Br)cc1NC(=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-(5-bromo-2-methylphenyl)propanamide;hydroiodide?
The InChIKey is NUGPGMFGNRVWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O.HI/c1-13-5-7-16(21)12-18(13)25-19(26)9-10-23-20(22)24-17-8-6-14-3-2-4-15(14)11-17;/h5-8,11-12H,2-4,9-10H2,1H3,(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-(5-bromo-2-methylphenyl)propanamide;hydroiodide?
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide has a molecular weight of 543.25 g/mol, XLogP of 4.62, 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-(5-bromo-2-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 111094248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).