2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C22H29IN4O3 — CID 111563301

IUPAC2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)NCC(=O)NCc1ccc(OC)cc1.I
InChIInChI=1S/C22H28N4O3.HI/c1-23-22(24-11-9-16-5-8-20-18(13-16)10-12-29-20)26-15-21(27)25-14-17-3-6-19(28-2)7-4-17;/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H2,23,24,26);1H
InChIKeyOZPOUOTZDWJULL-UHFFFAOYSA-N
MW524.40 g/mol
LogP2.27
Rot. Bonds8

About 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111563301) has the molecular formula C22H29IN4O3 and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111563301
Molecular FormulaC22H29IN4O3
Molecular Weight524.40 g/mol
Exact Mass524.13
IUPAC Name2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)NCC(=O)NCc1ccc(OC)cc1.I
InChIInChI=1S/C22H28N4O3.HI/c1-23-22(24-11-9-16-5-8-20-18(13-16)10-12-29-20)26-15-21(27)25-14-17-3-6-19(28-2)7-4-17;/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H2,23,24,26);1H
InChIKeyOZPOUOTZDWJULL-UHFFFAOYSA-N
XLogP2.27
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111563424
N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111562525
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 110792396
N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111562974
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]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111563865
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111563266
3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633912
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111562272
N-butan-2-yl-4-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111562479
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111628299

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111563301) is 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is C/N=C(/NCCc1ccc2c(c1)CCO2)NCC(=O)NCc1ccc(OC)cc1.I.
What is the InChIKey of 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is OZPOUOTZDWJULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.HI/c1-23-22(24-11-9-16-5-8-20-18(13-16)10-12-29-20)26-15-21(27)25-14-17-3-6-19(28-2)7-4-17;/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H2,23,24,26);1H.
What are the key properties of 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 524.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111563301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).