1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide

C20H30IN5O — CID 109404446

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C20H29N5O.HI/c1-15-8-6-10-18(12-15)26-16(2)13-22-20(21-3)23-14-17-9-7-11-19(24-17)25(4)5;/h6-12,16H,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyNIPQQAYZCYFBGF-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.21
Rot. Bonds7

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 109404446) has the molecular formula C20H30IN5O and a molecular weight of 483.40 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID109404446
Molecular FormulaC20H30IN5O
Molecular Weight483.40 g/mol
Exact Mass483.15
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C20H29N5O.HI/c1-15-8-6-10-18(12-15)26-16(2)13-22-20(21-3)23-14-17-9-7-11-19(24-17)25(4)5;/h6-12,16H,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyNIPQQAYZCYFBGF-UHFFFAOYSA-N
XLogP3.21
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.21
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]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 109404405
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 109404443
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-methylpropyl)guanidine
CID 109401421
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 109404433
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685619
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111679162
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111685520
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109402030
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685206
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-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 109404602

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 109404446) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(N(C)C)n1)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is NIPQQAYZCYFBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.HI/c1-15-8-6-10-18(12-15)26-16(2)13-22-20(21-3)23-14-17-9-7-11-19(24-17)25(4)5;/h6-12,16H,13-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 483.40 g/mol, XLogP of 3.21, 7 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]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109404446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).