N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide

C17H18BrClN4O2 — CID 111095118

IUPACN-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide
SMILESCOc1ccc(N/C(N)=N/CCNC(=O)c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C17H18BrClN4O2/c1-25-15-6-5-13(10-14(15)19)23-17(20)22-8-7-21-16(24)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H3,20,22,23)
InChIKeyJIUMGVBOGFSAHV-UHFFFAOYSA-N
MW425.71 g/mol
LogP3.27
Rot. Bonds6

About N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide

N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide (PubChem CID 111095118) has the molecular formula C17H18BrClN4O2 and a molecular weight of 425.71 g/mol. Its IUPAC name is N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide
PubChem CID111095118
Molecular FormulaC17H18BrClN4O2
Molecular Weight425.71 g/mol
Exact Mass424.03
IUPAC NameN-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide
SMILESCOc1ccc(N/C(N)=N/CCNC(=O)c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C17H18BrClN4O2/c1-25-15-6-5-13(10-14(15)19)23-17(20)22-8-7-21-16(24)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H3,20,22,23)
InChIKeyJIUMGVBOGFSAHV-UHFFFAOYSA-N
XLogP3.27
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042989
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
CID 111094126
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095074
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
3-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819592
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111058582
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide
CID 111042938
3-N-(3-chloro-4-methoxyphenyl)-1-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109053219
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042937

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide?
The IUPAC name of N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide (CID 111095118) is N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide is COc1ccc(N/C(N)=N/CCNC(=O)c2cccc(Br)c2)cc1Cl.
What is the InChIKey of N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide?
The InChIKey is JIUMGVBOGFSAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN4O2/c1-25-15-6-5-13(10-14(15)19)23-17(20)22-8-7-21-16(24)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H3,20,22,23).
What are the key properties of N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide?
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide has a molecular weight of 425.71 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide is sourced from PubChem (CID 111095118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).