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

C21H39IN4O2 — CID 111719617

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCOC)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H38N4O2.HI/c1-19(25(3)18-20-10-6-5-7-11-20)12-14-24-21(22-2)23-13-8-9-15-27-17-16-26-4;/h5-7,10-11,19H,8-9,12-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyOEPFFPHLARLXQW-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.12
Rot. Bonds14

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

1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111719617) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
PubChem CID111719617
Molecular FormulaC21H39IN4O2
Molecular Weight506.47 g/mol
Exact Mass506.21
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCOC)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H38N4O2.HI/c1-19(25(3)18-20-10-6-5-7-11-20)12-14-24-21(22-2)23-13-8-9-15-27-17-16-26-4;/h5-7,10-11,19H,8-9,12-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyOEPFFPHLARLXQW-UHFFFAOYSA-N
XLogP3.12
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.12
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]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111719421
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]butyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836689
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111404807
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111719052
1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111719389
1-[3-[benzyl(methyl)amino]butyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111718949
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide (CID 111719617) is 1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCOCCOC)NCCC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is OEPFFPHLARLXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-19(25(3)18-20-10-6-5-7-11-20)12-14-24-21(22-2)23-13-8-9-15-27-17-16-26-4;/h5-7,10-11,19H,8-9,12-18H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.12, 14 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-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111719617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).