2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C17H29IN4O — CID 111023573

IUPAC2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCN1CCOCC1.I
InChIInChI=1S/C17H28N4O.HI/c1-20(2)17(19-15-16-7-4-3-5-8-16)18-9-6-10-21-11-13-22-14-12-21;/h3-5,7-8H,6,9-15H2,1-2H3,(H,18,19);1H
InChIKeyJWYTYUREXMXUEA-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.03
Rot. Bonds6

About 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111023573) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111023573
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCN1CCOCC1.I
InChIInChI=1S/C17H28N4O.HI/c1-20(2)17(19-15-16-7-4-3-5-8-16)18-9-6-10-21-11-13-22-14-12-21;/h3-5,7-8H,6,9-15H2,1-2H3,(H,18,19);1H
InChIKeyJWYTYUREXMXUEA-UHFFFAOYSA-N
XLogP2.03
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111060575
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
2-benzyl-1,1-dimethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111028586
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea
CID 8656769
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085476
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111023573) is 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCCCN1CCOCC1.I.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is JWYTYUREXMXUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-20(2)17(19-15-16-7-4-3-5-8-16)18-9-6-10-21-11-13-22-14-12-21;/h3-5,7-8H,6,9-15H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111023573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).