N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide

C19H26BrIN4OS — CID 111673741

IUPACN-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cc(Br)ccc1C)NCC(C)Cc1cccs1.I
InChIInChI=1S/C19H25BrN4OS.HI/c1-13(9-16-5-4-8-26-16)11-22-19(21-3)23-12-18(25)24-17-10-15(20)7-6-14(17)2;/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyJORHRTDUZIJJSO-UHFFFAOYSA-N
MW565.32 g/mol
LogP4.42
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111673741) has the molecular formula C19H26BrIN4OS and a molecular weight of 565.32 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111673741
Molecular FormulaC19H26BrIN4OS
Molecular Weight565.32 g/mol
Exact Mass564.01
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cc(Br)ccc1C)NCC(C)Cc1cccs1.I
InChIInChI=1S/C19H25BrN4OS.HI/c1-13(9-16-5-4-8-26-16)11-22-19(21-3)23-12-18(25)24-17-10-15(20)7-6-14(17)2;/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyJORHRTDUZIJJSO-UHFFFAOYSA-N
XLogP4.42
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.32
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
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N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111890870
N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 109409265
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
N-(5-bromo-2-methylphenyl)-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110944547
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119132968
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111673542
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide
CID 111673748

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111673741) is N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1cc(Br)ccc1C)NCC(C)Cc1cccs1.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is JORHRTDUZIJJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4OS.HI/c1-13(9-16-5-4-8-26-16)11-22-19(21-3)23-12-18(25)24-17-10-15(20)7-6-14(17)2;/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 565.32 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111673741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).