2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C25H26N4O2 — CID 111603543

IUPAC2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(OCc2ccccn2)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C25H26N4O2/c1-18-22-11-3-4-12-23(22)31-24(18)16-29-25(26-2)28-15-19-8-7-10-21(14-19)30-17-20-9-5-6-13-27-20/h3-14H,15-17H2,1-2H3,(H2,26,28,29)
InChIKeyHRLICEKZPGDVHC-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.58
Rot. Bonds7

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111603543) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111603543
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(OCc2ccccn2)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C25H26N4O2/c1-18-22-11-3-4-12-23(22)31-24(18)16-29-25(26-2)28-15-19-8-7-10-21(14-19)30-17-20-9-5-6-13-27-20/h3-14H,15-17H2,1-2H3,(H2,26,28,29)
InChIKeyHRLICEKZPGDVHC-UHFFFAOYSA-N
XLogP4.58
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.58
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'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603811
1,2-dimethyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110893221
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603352
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111131700
1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]urea
CID 86960076
1-tert-butyl-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110964128
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111845073
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111603441
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174
1-(3-methoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973114
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111603440
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110995203

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111603543) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(OCc2ccccn2)c1)NCc1oc2ccccc2c1C.
What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is HRLICEKZPGDVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-22-11-3-4-12-23(22)31-24(18)16-29-25(26-2)28-15-19-8-7-10-21(14-19)30-17-20-9-5-6-13-27-20/h3-14H,15-17H2,1-2H3,(H2,26,28,29).
What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 414.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111603543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).