N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide

C18H22BrIN4O — CID 111075534

IUPACN-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCNC(=O)c2ccc(Br)cc2)cc1C.I
InChIInChI=1S/C18H21BrN4O.HI/c1-12-3-8-16(11-13(12)2)23-18(20)22-10-9-21-17(24)14-4-6-15(19)7-5-14;/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H3,20,22,23);1H
InChIKeyVEOQEXGBZUUUPX-UHFFFAOYSA-N
MW517.21 g/mol
LogP3.84
Rot. Bonds5

About N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide

N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide (PubChem CID 111075534) has the molecular formula C18H22BrIN4O and a molecular weight of 517.21 g/mol. Its IUPAC name is N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide
PubChem CID111075534
Molecular FormulaC18H22BrIN4O
Molecular Weight517.21 g/mol
Exact Mass516.00
IUPAC NameN-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCNC(=O)c2ccc(Br)cc2)cc1C.I
InChIInChI=1S/C18H21BrN4O.HI/c1-12-3-8-16(11-13(12)2)23-18(20)22-10-9-21-17(24)14-4-6-15(19)7-5-14;/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H3,20,22,23);1H
InChIKeyVEOQEXGBZUUUPX-UHFFFAOYSA-N
XLogP3.84
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.21
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111807871
N-[2-[[amino-(3,5-dimethylanilino)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111055676
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042989
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055784
N-[2-[[amino(anilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 110914738
4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
CID 111075523
4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 138995545
N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide
CID 111094041
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111043687
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095118

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide (CID 111075534) is N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide is Cc1ccc(N/C(N)=N/CCNC(=O)c2ccc(Br)cc2)cc1C.I.
What is the InChIKey of N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide?
The InChIKey is VEOQEXGBZUUUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O.HI/c1-12-3-8-16(11-13(12)2)23-18(20)22-10-9-21-17(24)14-4-6-15(19)7-5-14;/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H3,20,22,23);1H.
What are the key properties of N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide?
N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide has a molecular weight of 517.21 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide is sourced from PubChem (CID 111075534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).