1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide

C19H35IN4O — CID 111650385

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCCN(C)CCCOC)c1ccccc1.I
InChIInChI=1S/C19H34N4O.HI/c1-5-17(18-10-7-6-8-11-18)16-22-19(20-2)21-12-14-23(3)13-9-15-24-4;/h6-8,10-11,17H,5,9,12-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyOPWTVPSBQJFKBG-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.93
Rot. Bonds11

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide (PubChem CID 111650385) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
PubChem CID111650385
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCCN(C)CCCOC)c1ccccc1.I
InChIInChI=1S/C19H34N4O.HI/c1-5-17(18-10-7-6-8-11-18)16-22-19(20-2)21-12-14-23(3)13-9-15-24-4;/h6-8,10-11,17H,5,9,12-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyOPWTVPSBQJFKBG-UHFFFAOYSA-N
XLogP2.93
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxy-2-phenylethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650318
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652347
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650351
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111653535
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652348
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
1-[(2-ethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651229
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651103
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651963
1-[2-(dimethylamino)-2-phenylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941058
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 109410122
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111650344

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide (CID 111650385) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide is CCC(CN/C(=N/C)NCCN(C)CCCOC)c1ccccc1.I.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide?
The InChIKey is OPWTVPSBQJFKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-5-17(18-10-7-6-8-11-18)16-22-19(20-2)21-12-14-23(3)13-9-15-24-4;/h6-8,10-11,17H,5,9,12-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111650385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).