1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide

C17H31IN4O2 — CID 111710756

IUPAC1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H30N4O2.HI/c1-7-18-16(20-12-14(22-5)17(2,3)4)19-11-13-9-8-10-15(21-13)23-6;/h8-10,14H,7,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyVMJXBUDRPIQRFY-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.82
Rot. Bonds7

About 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111710756) has the molecular formula C17H31IN4O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111710756
Molecular FormulaC17H31IN4O2
Molecular Weight450.37 g/mol
Exact Mass450.15
IUPAC Name1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H30N4O2.HI/c1-7-18-16(20-12-14(22-5)17(2,3)4)19-11-13-9-8-10-15(21-13)23-6;/h8-10,14H,7,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyVMJXBUDRPIQRFY-UHFFFAOYSA-N
XLogP2.82
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.82
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-(2-hydroxyethyl)pentyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111712840
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943648
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110980703
1-butan-2-yl-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 110943978
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111684529
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111710964
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582273
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111223374
tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887417
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111711167
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(1-phenylethyl)guanidine
CID 110948474
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710778

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide (CID 111710756) is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)n1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is VMJXBUDRPIQRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.HI/c1-7-18-16(20-12-14(22-5)17(2,3)4)19-11-13-9-8-10-15(21-13)23-6;/h8-10,14H,7,11-12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 450.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111710756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).