2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide

C16H37IN4O — CID 111717913

IUPAC2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCC(OCC)C(C)C.I
InChIInChI=1S/C16H36N4O.HI/c1-7-17-16(18-11-9-13-20(5)6)19-12-10-15(14(3)4)21-8-2;/h14-15H,7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyRDZVIPLUKXEWOM-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.56
Rot. Bonds11

About 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide

2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (PubChem CID 111717913) has the molecular formula C16H37IN4O and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
PubChem CID111717913
Molecular FormulaC16H37IN4O
Molecular Weight428.40 g/mol
Exact Mass428.20
IUPAC Name2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCC(OCC)C(C)C.I
InChIInChI=1S/C16H36N4O.HI/c1-7-17-16(18-11-9-13-20(5)6)19-12-10-15(14(3)4)21-8-2;/h14-15H,7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyRDZVIPLUKXEWOM-UHFFFAOYSA-N
XLogP2.56
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.56
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-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111718809
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111717090
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111718875
1-(2-aminoethyl)-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 162471610
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111717382
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718617
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111718619
1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111150960
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111717868
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111717703

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (CID 111717913) is 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCN(C)C)NCCC(OCC)C(C)C.I.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The InChIKey is RDZVIPLUKXEWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O.HI/c1-7-17-16(18-11-9-13-20(5)6)19-12-10-15(14(3)4)21-8-2;/h14-15H,7-13H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide has a molecular weight of 428.40 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111717913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).