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

C18H25IN4O — CID 111287320

IUPAC3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)n1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C18H24N4O.HI/c1-14-8-5-6-9-15(14)13-22(3)18(19-2)20-12-16-10-7-11-17(21-16)23-4;/h5-11H,12-13H2,1-4H3,(H,19,20);1H
InChIKeyYEXPNSKFSTYCGU-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.22
Rot. Bonds5

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

3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111287320) has the molecular formula C18H25IN4O and a molecular weight of 440.33 g/mol. Its IUPAC name is 3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111287320
Molecular FormulaC18H25IN4O
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)n1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C18H24N4O.HI/c1-14-8-5-6-9-15(14)13-22(3)18(19-2)20-12-16-10-7-11-17(21-16)23-4;/h5-11H,12-13H2,1-4H3,(H,19,20);1H
InChIKeyYEXPNSKFSTYCGU-UHFFFAOYSA-N
XLogP3.22
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
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-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111276181
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360710
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452
1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359938
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111286656
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111241709
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111287208
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111286943
methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111286967
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111281214
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111287320) is 3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(OC)n1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YEXPNSKFSTYCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.HI/c1-14-8-5-6-9-15(14)13-22(3)18(19-2)20-12-16-10-7-11-17(21-16)23-4;/h5-11H,12-13H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111287320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).