N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

C21H25BrN4O2 — CID 111563266

IUPACN-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)NCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C21H25BrN4O2/c1-14-3-5-17(22)12-18(14)26-20(27)13-25-21(23-2)24-9-7-15-4-6-19-16(11-15)8-10-28-19/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyRYRQRRPJSGPNFE-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.04
Rot. Bonds6

About N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111563266) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111563266
Molecular FormulaC21H25BrN4O2
Molecular Weight445.36 g/mol
Exact Mass444.12
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)NCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C21H25BrN4O2/c1-14-3-5-17(22)12-18(14)26-20(27)13-25-21(23-2)24-9-7-15-4-6-19-16(11-15)8-10-28-19/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyRYRQRRPJSGPNFE-UHFFFAOYSA-N
XLogP3.04
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.04
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'}

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Related Compounds

2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111563424
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111562272
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111563301
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111562780
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111563242
3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111562970
propan-2-yl 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111562766
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119132968
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111562549
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111562226
2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111562281

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111563266) is N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(/NCCc1ccc2c(c1)CCO2)NCC(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is RYRQRRPJSGPNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c1-14-3-5-17(22)12-18(14)26-20(27)13-25-21(23-2)24-9-7-15-4-6-19-16(11-15)8-10-28-19/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 445.36 g/mol, XLogP of 3.04, 6 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-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111563266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).