N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C17H28BrIN4O — CID 111890870

IUPACN-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCC(=O)Nc1cc(Br)ccc1C.I
InChIInChI=1S/C17H27BrN4O.HI/c1-5-13(6-2)10-20-17(19-4)21-11-16(23)22-15-9-14(18)8-7-12(15)3;/h7-9,13H,5-6,10-11H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyRKXBEJXRDFBWBD-UHFFFAOYSA-N
MW511.25 g/mol
LogP3.92
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111890870) has the molecular formula C17H28BrIN4O and a molecular weight of 511.25 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111890870
Molecular FormulaC17H28BrIN4O
Molecular Weight511.25 g/mol
Exact Mass510.05
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCC(=O)Nc1cc(Br)ccc1C.I
InChIInChI=1S/C17H27BrN4O.HI/c1-5-13(6-2)10-20-17(19-4)21-11-16(23)22-15-9-14(18)8-7-12(15)3;/h7-9,13H,5-6,10-11H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyRKXBEJXRDFBWBD-UHFFFAOYSA-N
XLogP3.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.25
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111890870) is N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is CCC(CC)CN/C(=N\C)NCC(=O)Nc1cc(Br)ccc1C.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is RKXBEJXRDFBWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O.HI/c1-5-13(6-2)10-20-17(19-4)21-11-16(23)22-15-9-14(18)8-7-12(15)3;/h7-9,13H,5-6,10-11H2,1-4H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 511.25 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111890870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).