1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide

C20H36IN5O — CID 109390783

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCc2ccnc(N(C)C)c2)C1(CC)CC.I
InChIInChI=1S/C20H35N5O.HI/c1-7-20(8-2)16(13-17(20)26-9-3)24-19(21-4)23-14-15-10-11-22-18(12-15)25(5)6;/h10-12,16-17H,7-9,13-14H2,1-6H3,(H2,21,23,24);1H
InChIKeyVWYMDUDTWVBWEK-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.41
Rot. Bonds8

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide (PubChem CID 109390783) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
PubChem CID109390783
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCc2ccnc(N(C)C)c2)C1(CC)CC.I
InChIInChI=1S/C20H35N5O.HI/c1-7-20(8-2)16(13-17(20)26-9-3)24-19(21-4)23-14-15-10-11-22-18(12-15)25(5)6;/h10-12,16-17H,7-9,13-14H2,1-6H3,(H2,21,23,24);1H
InChIKeyVWYMDUDTWVBWEK-UHFFFAOYSA-N
XLogP3.41
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.41
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-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390784
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109390538
2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109390703
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 109390304
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109390705
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109390749
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109390290
2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 109390848
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
CID 109390689
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75469723
1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 98562532
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 84589960

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide (CID 109390783) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide is CCOC1CC(N/C(=N/C)NCc2ccnc(N(C)C)c2)C1(CC)CC.I.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide?
The InChIKey is VWYMDUDTWVBWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-7-20(8-2)16(13-17(20)26-9-3)24-19(21-4)23-14-15-10-11-22-18(12-15)25(5)6;/h10-12,16-17H,7-9,13-14H2,1-6H3,(H2,21,23,24);1H.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109390783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).