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

C17H32IN5O — CID 109404602

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H31N5O.HI/c1-17(2,3)14(23-7)12-20-16(18-4)19-11-13-9-8-10-15(21-13)22(5)6;/h8-10,14H,11-12H2,1-7H3,(H2,18,19,20);1H
InChIKeyYJVDPCAKAKHICB-UHFFFAOYSA-N
MW449.38 g/mol
LogP2.49
Rot. Bonds6

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

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 109404602) has the molecular formula C17H32IN5O and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID109404602
Molecular FormulaC17H32IN5O
Molecular Weight449.38 g/mol
Exact Mass449.17
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H31N5O.HI/c1-17(2,3)14(23-7)12-20-16(18-4)19-11-13-9-8-10-15(21-13)22(5)6;/h8-10,14H,11-12H2,1-7H3,(H2,18,19,20);1H
InChIKeyYJVDPCAKAKHICB-UHFFFAOYSA-N
XLogP2.49
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.49
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-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 109401421
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109404026
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 109404417
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 109407175
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109404730
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404446
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 109404433
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111709512
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 109402723
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-pentylguanidine
CID 109401113
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 109404405
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 109404080

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (CID 109404602) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1cccc(N(C)C)n1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is YJVDPCAKAKHICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.HI/c1-17(2,3)14(23-7)12-20-16(18-4)19-11-13-9-8-10-15(21-13)22(5)6;/h8-10,14H,11-12H2,1-7H3,(H2,18,19,20);1H.
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109404602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).