1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide

C21H39IN4O2 — CID 111714562

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCC(CCO)CC(C)C.I
InChIInChI=1S/C21H38N4O2.HI/c1-5-22-21(25-16-19(10-12-26)14-17(2)3)24-15-18-6-8-20(9-7-18)23-11-13-27-4;/h6-9,17,19,23,26H,5,10-16H2,1-4H3,(H2,22,24,25);1H
InChIKeyFTLXUADPBVNKLZ-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.46
Rot. Bonds13

About 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111714562) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
PubChem CID111714562
Molecular FormulaC21H39IN4O2
Molecular Weight506.47 g/mol
Exact Mass506.21
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCC(CCO)CC(C)C.I
InChIInChI=1S/C21H38N4O2.HI/c1-5-22-21(25-16-19(10-12-26)14-17(2)3)24-15-18-6-8-20(9-7-18)23-11-13-27-4;/h6-9,17,19,23,26H,5,10-16H2,1-4H3,(H2,22,24,25);1H
InChIKeyFTLXUADPBVNKLZ-UHFFFAOYSA-N
XLogP3.46
TPSA77.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.46
H-Bond Donors ≤ 54
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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111714860
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715710
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641089
4-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]benzamide
CID 111714724
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111714459
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715484
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715620
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111714682
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide (CID 111714562) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCC(CCO)CC(C)C.I.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FTLXUADPBVNKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-5-22-21(25-16-19(10-12-26)14-17(2)3)24-15-18-6-8-20(9-7-18)23-11-13-27-4;/h6-9,17,19,23,26H,5,10-16H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.46, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111714562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).