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

C13H31IN4O — CID 111945512

IUPAC1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN(C)C.I
InChIInChI=1S/C13H30N4O.HI/c1-5-18-12-7-6-9-15-13(14-2)16-10-8-11-17(3)4;/h5-12H2,1-4H3,(H2,14,15,16);1H
InChIKeyYDLPBIDDHMICTR-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.54
Rot. Bonds10

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

1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111945512) has the molecular formula C13H31IN4O and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111945512
Molecular FormulaC13H31IN4O
Molecular Weight386.32 g/mol
Exact Mass386.15
IUPAC Name1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN(C)C.I
InChIInChI=1S/C13H30N4O.HI/c1-5-18-12-7-6-9-15-13(14-2)16-10-8-11-17(3)4;/h5-12H2,1-4H3,(H2,14,15,16);1H
InChIKeyYDLPBIDDHMICTR-UHFFFAOYSA-N
XLogP1.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.54
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-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945232
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-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945531
1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944914
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111944454
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224966
2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944857

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111945512) is 1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCN(C)C.I.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is YDLPBIDDHMICTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O.HI/c1-5-18-12-7-6-9-15-13(14-2)16-10-8-11-17(3)4;/h5-12H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 386.32 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111945512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).