2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide

C16H29IN4 — CID 111035010

IUPAC2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCN(C)Cc1ccccc1.I
InChIInChI=1S/C16H28N4.HI/c1-4-20(5-2)16(17)18-12-9-13-19(3)14-15-10-7-6-8-11-15;/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H2,17,18);1H
InChIKeyMAPJNWSMGHLZHE-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.78
Rot. Bonds8

About 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide

2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111035010) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111035010
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCN(C)Cc1ccccc1.I
InChIInChI=1S/C16H28N4.HI/c1-4-20(5-2)16(17)18-12-9-13-19(3)14-15-10-7-6-8-11-15;/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H2,17,18);1H
InChIKeyMAPJNWSMGHLZHE-UHFFFAOYSA-N
XLogP2.78
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1-diethyl-2-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111035152
2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
CID 111600325
1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
CID 111034997
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994
2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine
CID 111809894
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
CID 111810791
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111062382
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111035049
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127142

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide (CID 111035010) is 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CCCN(C)Cc1ccccc1.I.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is MAPJNWSMGHLZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-4-20(5-2)16(17)18-12-9-13-19(3)14-15-10-7-6-8-11-15;/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H2,17,18);1H.
What are the key properties of 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide?
2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111035010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).