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

C19H29IN4S — CID 111703527

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C19H28N4S.HI/c1-5-20-19(21-12-15(2)17-10-11-24-14-17)22-13-16-6-8-18(9-7-16)23(3)4;/h6-11,14-15H,5,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyJALDFJCQJSKWCP-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.29
Rot. Bonds7

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

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703527) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703527
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C19H28N4S.HI/c1-5-20-19(21-12-15(2)17-10-11-24-14-17)22-13-16-6-8-18(9-7-16)23(3)4;/h6-11,14-15H,5,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyJALDFJCQJSKWCP-UHFFFAOYSA-N
XLogP4.29
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.29
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': '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-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704578
2-[[4-(dimethylamino)phenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110913807
N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
CID 111704074
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704639
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704892
N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703796
1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704654
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111704864

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703527) is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(C)C)cc1)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is JALDFJCQJSKWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-5-20-19(21-12-15(2)17-10-11-24-14-17)22-13-16-6-8-18(9-7-16)23(3)4;/h6-11,14-15H,5,12-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).