1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C15H35IN4O — CID 111945232

IUPAC1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN(CC)CC.I
InChIInChI=1S/C15H34N4O.HI/c1-5-19(6-2)13-10-12-18-15(16-4)17-11-8-9-14-20-7-3;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyMSMCENKVPPHXQE-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.32
Rot. Bonds12

About 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111945232) has the molecular formula C15H35IN4O and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111945232
Molecular FormulaC15H35IN4O
Molecular Weight414.38 g/mol
Exact Mass414.19
IUPAC Name1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN(CC)CC.I
InChIInChI=1S/C15H34N4O.HI/c1-5-19(6-2)13-10-12-18-15(16-4)17-11-8-9-14-20-7-3;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyMSMCENKVPPHXQE-UHFFFAOYSA-N
XLogP2.32
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.32
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-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945512
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine
CID 111391801
1-[2-(diethylamino)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406484
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-amino-3-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)guanidine
CID 104883061
1-[3-(diethylamino)propyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943172
1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944914
1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627203

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111945232) is 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCN(CC)CC.I.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is MSMCENKVPPHXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O.HI/c1-5-19(6-2)13-10-12-18-15(16-4)17-11-8-9-14-20-7-3;/h5-14H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 414.38 g/mol, XLogP of 2.32, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111945232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).