1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C17H31IN4O — CID 109404606

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccncc1C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-13-11-19-9-7-14(13)8-10-20-16(18-5)21-12-15(22-6)17(2,3)4;/h7,9,11,15H,8,10,12H2,1-6H3,(H2,18,20,21);1H
InChIKeyAPQBSHUTMXIHPT-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.78
Rot. Bonds6

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109404606) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109404606
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccncc1C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-13-11-19-9-7-14(13)8-10-20-16(18-5)21-12-15(22-6)17(2,3)4;/h7,9,11,15H,8,10,12H2,1-6H3,(H2,18,20,21);1H
InChIKeyAPQBSHUTMXIHPT-UHFFFAOYSA-N
XLogP2.78
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.78
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-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710854
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406838
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402565
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401854
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109403893
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404461
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404389
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403273
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402744
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710614
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402143
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401609

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109404606) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccncc1C)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is APQBSHUTMXIHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-13-11-19-9-7-14(13)8-10-20-16(18-5)21-12-15(22-6)17(2,3)4;/h7,9,11,15H,8,10,12H2,1-6H3,(H2,18,20,21);1H.
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109404606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).