2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C21H29IN4O2 — CID 111984450

IUPAC2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCc1ccc(C(C)N/C(=N/C)NCc2cccc(OCC(N)=O)c2)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-16-8-10-18(11-9-16)15(2)25-21(23-3)24-13-17-6-5-7-19(12-17)27-14-20(22)26;/h5-12,15H,4,13-14H2,1-3H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyKNHANESIZMFILG-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.16
Rot. Bonds8

About 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111984450) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111984450
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCc1ccc(C(C)N/C(=N/C)NCc2cccc(OCC(N)=O)c2)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-16-8-10-18(11-9-16)15(2)25-21(23-3)24-13-17-6-5-7-19(12-17)27-14-20(22)26;/h5-12,15H,4,13-14H2,1-3H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyKNHANESIZMFILG-UHFFFAOYSA-N
XLogP3.16
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.16
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

2-[3-[[[N-[1-(3,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984473
2-[3-[[[N-[1-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984511
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
2-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761716
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-[3-[[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984937
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985039
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111382348

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111984450) is 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCc1ccc(C(C)N/C(=N/C)NCc2cccc(OCC(N)=O)c2)cc1.I.
What is the InChIKey of 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is KNHANESIZMFILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-4-16-8-10-18(11-9-16)15(2)25-21(23-3)24-13-17-6-5-7-19(12-17)27-14-20(22)26;/h5-12,15H,4,13-14H2,1-3H3,(H2,22,26)(H2,23,24,25);1H.
What are the key properties of 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111984450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).