1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C19H35IN4O — CID 111944914

IUPAC1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN(C)Cc1ccccc1.I
InChIInChI=1S/C19H34N4O.HI/c1-4-24-16-9-8-13-21-19(20-2)22-14-10-15-23(3)17-18-11-6-5-7-12-18;/h5-7,11-12H,4,8-10,13-17H2,1-3H3,(H2,20,21,22);1H
InChIKeyBVNIGSJUGKARBY-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.11
Rot. Bonds12

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

1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111944914) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111944914
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN(C)Cc1ccccc1.I
InChIInChI=1S/C19H34N4O.HI/c1-4-24-16-9-8-13-21-19(20-2)22-14-10-15-23(3)17-18-11-6-5-7-12-18;/h5-7,11-12H,4,8-10,13-17H2,1-3H3,(H2,20,21,22);1H
InChIKeyBVNIGSJUGKARBY-UHFFFAOYSA-N
XLogP3.11
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.11
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-[3-[benzyl(methyl)amino]propyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896924
2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945502
1-[3-[benzyl(methyl)amino]propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223998
1-[3-[benzyl(methyl)amino]propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111870458
1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide
CID 111968574
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-[2-[benzyl(methyl)amino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111392568
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945512
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647003
1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111944454
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408363

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111944914) is 1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCN(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is BVNIGSJUGKARBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-4-24-16-9-8-13-21-19(20-2)22-14-10-15-23(3)17-18-11-6-5-7-12-18;/h5-7,11-12H,4,8-10,13-17H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111944914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).