1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

C22H41IN4O2 — CID 111719421

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCCOC)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C22H40N4O2.HI/c1-5-23-22(24-14-9-10-16-28-18-17-27-4)25-15-13-20(2)26(3)19-21-11-7-6-8-12-21;/h6-8,11-12,20H,5,9-10,13-19H2,1-4H3,(H2,23,24,25);1H
InChIKeyZAKXVJJLYNHKRF-UHFFFAOYSA-N
MW520.50 g/mol
LogP3.51
Rot. Bonds15

About 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (PubChem CID 111719421) has the molecular formula C22H41IN4O2 and a molecular weight of 520.50 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
PubChem CID111719421
Molecular FormulaC22H41IN4O2
Molecular Weight520.50 g/mol
Exact Mass520.23
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCCOC)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C22H40N4O2.HI/c1-5-23-22(24-14-9-10-16-28-18-17-27-4)25-15-13-20(2)26(3)19-21-11-7-6-8-12-21;/h6-8,11-12,20H,5,9-10,13-19H2,1-4H3,(H2,23,24,25);1H
InChIKeyZAKXVJJLYNHKRF-UHFFFAOYSA-N
XLogP3.51
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.51
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

1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111719617
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111404809
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111779079
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111135487
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719896
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403509

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (CID 111719421) is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCOCCOC)NCCC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The InChIKey is ZAKXVJJLYNHKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2.HI/c1-5-23-22(24-14-9-10-16-28-18-17-27-4)25-15-13-20(2)26(3)19-21-11-7-6-8-12-21;/h6-8,11-12,20H,5,9-10,13-19H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide has a molecular weight of 520.50 g/mol, XLogP of 3.51, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111719421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).