1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C18H27IN4S — CID 111940904

IUPAC1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C18H26N4S.HI/c1-4-19-18(20-12-15-10-11-23-14-15)21-13-17(22(2)3)16-8-6-5-7-9-16;/h5-11,14,17H,4,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyBZZJBPCIKFZFDX-UHFFFAOYSA-N
MW458.41 g/mol
LogP3.72
Rot. Bonds7

About 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940904) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940904
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C18H26N4S.HI/c1-4-19-18(20-12-15-10-11-23-14-15)21-13-17(22(2)3)16-8-6-5-7-9-16;/h5-11,14,17H,4,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyBZZJBPCIKFZFDX-UHFFFAOYSA-N
XLogP3.72
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.72
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-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940626
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111999775
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938870
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 111879692
1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111000522
4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111011280
1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
CID 111125859
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940904) is 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC(c1ccccc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BZZJBPCIKFZFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-4-19-18(20-12-15-10-11-23-14-15)21-13-17(22(2)3)16-8-6-5-7-9-16;/h5-11,14,17H,4,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).