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

C19H29IN4S — CID 111351089

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(N(C)C)cc1)NCCc1cccs1.I
InChIInChI=1S/C19H28N4S.HI/c1-20-19(22-14-12-18-7-5-15-24-18)21-13-4-6-16-8-10-17(11-9-16)23(2)3;/h5,7-11,15H,4,6,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyYHPOGCRSOKQFGT-UHFFFAOYSA-N
MW472.44 g/mol
LogP3.77
Rot. Bonds8

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

1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111351089) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111351089
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(N(C)C)cc1)NCCc1cccs1.I
InChIInChI=1S/C19H28N4S.HI/c1-20-19(22-14-12-18-7-5-15-24-18)21-13-4-6-16-8-10-17(11-9-16)23(2)3;/h5,7-11,15H,4,6,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyYHPOGCRSOKQFGT-UHFFFAOYSA-N
XLogP3.77
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257502
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349501
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111638024
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976119
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111692354
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111351089) is 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccc(N(C)C)cc1)NCCc1cccs1.I.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is YHPOGCRSOKQFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-20-19(22-14-12-18-7-5-15-24-18)21-13-4-6-16-8-10-17(11-9-16)23(2)3;/h5,7-11,15H,4,6,12-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111351089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).