1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide

C17H31IN4O — CID 110951121

IUPAC1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)CCOC)N(C)Cc1ccccc1.I
InChIInChI=1S/C17H30N4O.HI/c1-5-18-17(19-11-12-20(2)13-14-22-4)21(3)15-16-9-7-6-8-10-16;/h6-10H,5,11-15H2,1-4H3,(H,18,19);1H
InChIKeyKJHZJETYQUTNRQ-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.28
Rot. Bonds9

About 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide

1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide (PubChem CID 110951121) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
PubChem CID110951121
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)CCOC)N(C)Cc1ccccc1.I
InChIInChI=1S/C17H30N4O.HI/c1-5-18-17(19-11-12-20(2)13-14-22-4)21(3)15-16-9-7-6-8-10-16;/h6-10H,5,11-15H2,1-4H3,(H,18,19);1H
InChIKeyKJHZJETYQUTNRQ-UHFFFAOYSA-N
XLogP2.28
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951647
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methylguanidine;hydroiodide
CID 111307093
3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299116
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776
3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine
CID 116512961
1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951755
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
1-benzyl-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1-methylguanidine;hydroiodide
CID 110951543

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide (CID 110951121) is 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCN(C)CCOC)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is KJHZJETYQUTNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-5-18-17(19-11-12-20(2)13-14-22-4)21(3)15-16-9-7-6-8-10-16;/h6-10H,5,11-15H2,1-4H3,(H,18,19);1H.
What are the key properties of 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide?
1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110951121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).