N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide

C16H25BrN4O2 — CID 111222961

IUPACN-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCOCCCN/C(=N\C)NCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C16H25BrN4O2/c1-4-23-9-5-8-19-16(18-3)20-11-15(22)21-14-10-13(17)7-6-12(14)2/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,21,22)(H2,18,19,20)
InChIKeyBJSHZAIJHBWROI-UHFFFAOYSA-N
MW385.31 g/mol
LogP2.29
Rot. Bonds8

About N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide

N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111222961) has the molecular formula C16H25BrN4O2 and a molecular weight of 385.31 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111222961
Molecular FormulaC16H25BrN4O2
Molecular Weight385.31 g/mol
Exact Mass384.12
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCOCCCN/C(=N\C)NCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C16H25BrN4O2/c1-4-23-9-5-8-19-16(18-3)20-11-15(22)21-14-10-13(17)7-6-12(14)2/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,21,22)(H2,18,19,20)
InChIKeyBJSHZAIJHBWROI-UHFFFAOYSA-N
XLogP2.29
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.29
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-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111390886
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119132968
N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111890870
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111222006
N-(5-bromo-2-methylphenyl)-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110944547
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
N-tert-butyl-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111223979
N-(5-bromo-2-methylphenyl)-2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902116
N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111945095
2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111896632
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111700190
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787317

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide (CID 111222961) is N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide is CCOCCCN/C(=N\C)NCC(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is BJSHZAIJHBWROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O2/c1-4-23-9-5-8-19-16(18-3)20-11-15(22)21-14-10-13(17)7-6-12(14)2/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide?
N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 385.31 g/mol, XLogP of 2.29, 8 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-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111222961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).