3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

C22H39IN4O3 — CID 111941644

IUPAC3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C22H38N4O3.HI/c1-5-23-22(24-13-12-21(27)26(6-2)7-3)25-17-19-10-9-11-20(16-19)18-29-15-14-28-8-4;/h9-11,16H,5-8,12-15,17-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyWAQLTBIHCZLCGM-UHFFFAOYSA-N
MW534.48 g/mol
LogP3.17
Rot. Bonds14

About 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 111941644) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
PubChem CID111941644
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C22H38N4O3.HI/c1-5-23-22(24-13-12-21(27)26(6-2)7-3)25-17-19-10-9-11-20(16-19)18-29-15-14-28-8-4;/h9-11,16H,5-8,12-15,17-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyWAQLTBIHCZLCGM-UHFFFAOYSA-N
XLogP3.17
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111135717
1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965336
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942662
N,N-diethyl-3-[[N-ethyl-N'-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941550
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717685
N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111942345
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111379800
N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111942316
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
1-ethyl-3-(2-methoxyethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939465
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (CID 111941644) is 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\Cc1cccc(COCCOCC)c1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The InChIKey is WAQLTBIHCZLCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-5-23-22(24-13-12-21(27)26(6-2)7-3)25-17-19-10-9-11-20(16-19)18-29-15-14-28-8-4;/h9-11,16H,5-8,12-15,17-18H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 111941644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).