3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide

C18H22BrIN4O — CID 111117568

IUPAC3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
SMILESCN(Cc1ccccc1Br)C(=O)CC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C18H21BrN4O.HI/c1-23(13-14-7-5-6-10-16(14)19)17(24)11-12-21-18(20)22-15-8-3-2-4-9-15;/h2-10H,11-13H2,1H3,(H3,20,21,22);1H
InChIKeyXKLGGFDFISCIQS-UHFFFAOYSA-N
MW517.21 g/mol
LogP3.84
Rot. Bonds6

About 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide

3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide (PubChem CID 111117568) has the molecular formula C18H22BrIN4O and a molecular weight of 517.21 g/mol. Its IUPAC name is 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
PubChem CID111117568
Molecular FormulaC18H22BrIN4O
Molecular Weight517.21 g/mol
Exact Mass516.00
IUPAC Name3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
SMILESCN(Cc1ccccc1Br)C(=O)CC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C18H21BrN4O.HI/c1-23(13-14-7-5-6-10-16(14)19)17(24)11-12-21-18(20)22-15-8-3-2-4-9-15;/h2-10H,11-13H2,1H3,(H3,20,21,22);1H
InChIKeyXKLGGFDFISCIQS-UHFFFAOYSA-N
XLogP3.84
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.21
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-[bis(dimethylamino)methylideneamino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
CID 111808087
3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
CID 111808057
3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 111808046
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111275836
N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111808102
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
N-[(2-bromophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 54869193

Frequently Asked Questions

What is the IUPAC name of 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
The IUPAC name of 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide (CID 111117568) is 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
The canonical SMILES for 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide is CN(Cc1ccccc1Br)C(=O)CC/N=C(\N)Nc1ccccc1.I.
What is the InChIKey of 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
The InChIKey is XKLGGFDFISCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O.HI/c1-23(13-14-7-5-6-10-16(14)19)17(24)11-12-21-18(20)22-15-8-3-2-4-9-15;/h2-10H,11-13H2,1H3,(H3,20,21,22);1H.
What are the key properties of 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide?
3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide has a molecular weight of 517.21 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111117568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).