1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C20H31IN4S — CID 111582574

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN(C)C)cc1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H30N4S.HI/c1-20(2,18-7-6-12-25-18)15-23-19(21-3)22-13-16-8-10-17(11-9-16)14-24(4)5;/h6-12H,13-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyGNXVROQINJXVSR-UHFFFAOYSA-N
MW486.47 g/mol
LogP4.07
Rot. Bonds7

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582574) has the molecular formula C20H31IN4S and a molecular weight of 486.47 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582574
Molecular FormulaC20H31IN4S
Molecular Weight486.47 g/mol
Exact Mass486.13
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN(C)C)cc1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H30N4S.HI/c1-20(2,18-7-6-12-25-18)15-23-19(21-3)22-13-16-8-10-17(11-9-16)14-24(4)5;/h6-12H,13-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyGNXVROQINJXVSR-UHFFFAOYSA-N
XLogP4.07
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.07
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-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582755
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257510
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582305
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582393
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581501
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111582363
1-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111581432
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582700
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581179
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581310

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582574) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(CN(C)C)cc1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is GNXVROQINJXVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S.HI/c1-20(2,18-7-6-12-25-18)15-23-19(21-3)22-13-16-8-10-17(11-9-16)14-24(4)5;/h6-12H,13-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 486.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).