N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide

C18H22BrIN4O2 — CID 111094126

IUPACN-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCCNC(=O)c2cccc(Br)c2)c1.I
InChIInChI=1S/C18H21BrN4O2.HI/c1-25-16-8-3-7-15(12-16)23-18(20)22-10-4-9-21-17(24)13-5-2-6-14(19)11-13;/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,24)(H3,20,22,23);1H
InChIKeySNKBWFIDEDKKGG-UHFFFAOYSA-N
MW533.21 g/mol
LogP3.62
Rot. Bonds7

About N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide

N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide (PubChem CID 111094126) has the molecular formula C18H22BrIN4O2 and a molecular weight of 533.21 g/mol. Its IUPAC name is N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
PubChem CID111094126
Molecular FormulaC18H22BrIN4O2
Molecular Weight533.21 g/mol
Exact Mass532.00
IUPAC NameN-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCCNC(=O)c2cccc(Br)c2)c1.I
InChIInChI=1S/C18H21BrN4O2.HI/c1-25-16-8-3-7-15(12-16)23-18(20)22-10-4-9-21-17(24)13-5-2-6-14(19)11-13;/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,24)(H3,20,22,23);1H
InChIKeySNKBWFIDEDKKGG-UHFFFAOYSA-N
XLogP3.62
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.21
LogP ≤ 53.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042937
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043065
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752271
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095118
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide
CID 111042938
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide
CID 111043016
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043011
3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087258
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
CID 111043064
3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111087259

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide?
The IUPAC name of N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide (CID 111094126) is N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide.
What is the SMILES notation for N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide?
The canonical SMILES for N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide is COc1cccc(N/C(N)=N/CCCNC(=O)c2cccc(Br)c2)c1.I.
What is the InChIKey of N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide?
The InChIKey is SNKBWFIDEDKKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2.HI/c1-25-16-8-3-7-15(12-16)23-18(20)22-10-4-9-21-17(24)13-5-2-6-14(19)11-13;/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,24)(H3,20,22,23);1H.
What are the key properties of N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide?
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide has a molecular weight of 533.21 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide is sourced from PubChem (CID 111094126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).