1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C19H27IN4O4 — CID 111377664

IUPAC1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(OC)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C19H26N4O4.HI/c1-20-19(22-11-13-6-7-21-17(10-13)26-4)23-12-14-8-15(24-2)18(27-5)16(9-14)25-3;/h6-10H,11-12H2,1-5H3,(H2,20,22,23);1H
InChIKeyXAAKEJVZZPODBY-UHFFFAOYSA-N
MW502.35 g/mol
LogP2.60
Rot. Bonds8

About 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377664) has the molecular formula C19H27IN4O4 and a molecular weight of 502.35 g/mol. Its IUPAC name is 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111377664
Molecular FormulaC19H27IN4O4
Molecular Weight502.35 g/mol
Exact Mass502.11
IUPAC Name1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(OC)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C19H26N4O4.HI/c1-20-19(22-11-13-6-7-21-17(10-13)26-4)23-12-14-8-15(24-2)18(27-5)16(9-14)25-3;/h6-10H,11-12H2,1-5H3,(H2,20,22,23);1H
InChIKeyXAAKEJVZZPODBY-UHFFFAOYSA-N
XLogP2.60
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376083
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376084
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228262
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[2-(2-methoxyphenoxy)propyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111682605
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111131126
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
1-[(2,5-difluorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111902346
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002774
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377664) is 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(OC)c1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XAAKEJVZZPODBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4.HI/c1-20-19(22-11-13-6-7-21-17(10-13)26-4)23-12-14-8-15(24-2)18(27-5)16(9-14)25-3;/h6-10H,11-12H2,1-5H3,(H2,20,22,23);1H.
What are the key properties of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 502.35 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).