1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C20H31IN4OS — CID 111582479

IUPAC1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)c(OC)c1C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H30N4OS.HI/c1-7-21-19(24-13-20(4,5)17-9-8-10-26-17)23-12-16-15(3)18(25-6)14(2)11-22-16;/h8-11H,7,12-13H2,1-6H3,(H2,21,23,24);1H
InChIKeyKVQLMTCEYVPUPO-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.42
Rot. Bonds7

About 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582479) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582479
Molecular FormulaC20H31IN4OS
Molecular Weight502.47 g/mol
Exact Mass502.13
IUPAC Name1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)c(OC)c1C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H30N4OS.HI/c1-7-21-19(24-13-20(4,5)17-9-8-10-26-17)23-12-16-15(3)18(25-6)14(2)11-22-16;/h8-11H,7,12-13H2,1-6H3,(H2,21,23,24);1H
InChIKeyKVQLMTCEYVPUPO-UHFFFAOYSA-N
XLogP4.42
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111655143
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582273
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylguanidine
CID 111225861
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283711
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191749
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198772
2-[[N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365894
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589737
2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111581324
1-(4-ethoxybutyl)-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111945685
1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181574

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582479) is 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)c(OC)c1C)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is KVQLMTCEYVPUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-7-21-19(24-13-20(4,5)17-9-8-10-26-17)23-12-16-15(3)18(25-6)14(2)11-22-16;/h8-11H,7,12-13H2,1-6H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).