2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

C20H31IN4S — CID 111957786

IUPAC2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCc1ccc(CC)s1.I
InChIInChI=1S/C20H30N4S.HI/c1-5-18-10-11-19(25-18)14-23-20(21-6-2)22-13-16-8-7-9-17(12-16)15-24(3)4;/h7-12H,5-6,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyOHXUFQDUSWMUCP-UHFFFAOYSA-N
MW486.47 g/mol
LogP4.25
Rot. Bonds8

About 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111957786) has the molecular formula C20H31IN4S and a molecular weight of 486.47 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111957786
Molecular FormulaC20H31IN4S
Molecular Weight486.47 g/mol
Exact Mass486.13
IUPAC Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCc1ccc(CC)s1.I
InChIInChI=1S/C20H30N4S.HI/c1-5-18-10-11-19(25-18)14-23-20(21-6-2)22-13-16-8-7-9-17(12-16)15-24(3)4;/h7-12H,5-6,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyOHXUFQDUSWMUCP-UHFFFAOYSA-N
XLogP4.25
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
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-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957433
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111956696
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178913
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523740
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891714
1-(cyclopropylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111870241
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183329
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431053
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584172
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111363038
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169821

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111957786) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCc1ccc(CC)s1.I.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is OHXUFQDUSWMUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S.HI/c1-5-18-10-11-19(25-18)14-23-20(21-6-2)22-13-16-8-7-9-17(12-16)15-24(3)4;/h7-12H,5-6,13-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111957786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).