2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C21H35IN4O3 — CID 111991106

IUPAC2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cccc(OCC(N)=O)c1)C1CCCC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-3-27-19(17-8-4-5-9-17)11-12-24-21(23-2)25-14-16-7-6-10-18(13-16)28-15-20(22)26;/h6-7,10,13,17,19H,3-5,8-9,11-12,14-15H2,1-2H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyLWJFCTPOVVTSBS-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.82
Rot. Bonds11

About 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111991106) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111991106
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Name2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cccc(OCC(N)=O)c1)C1CCCC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-3-27-19(17-8-4-5-9-17)11-12-24-21(23-2)25-14-16-7-6-10-18(13-16)28-15-20(22)26;/h6-7,10,13,17,19H,3-5,8-9,11-12,14-15H2,1-2H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyLWJFCTPOVVTSBS-UHFFFAOYSA-N
XLogP2.82
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.82
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

1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111967286
2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111546610
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
2-[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768398
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986918
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
2-[3-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985318
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985319
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765564

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111991106) is 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCOC(CCN/C(=N\C)NCc1cccc(OCC(N)=O)c1)C1CCCC1.I.
What is the InChIKey of 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is LWJFCTPOVVTSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-3-27-19(17-8-4-5-9-17)11-12-24-21(23-2)25-14-16-7-6-10-18(13-16)28-15-20(22)26;/h6-7,10,13,17,19H,3-5,8-9,11-12,14-15H2,1-2H3,(H2,22,26)(H2,23,24,25);1H.
What are the key properties of 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111991106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).