2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine

C20H22N4OS — CID 111940011

IUPAC2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C20H22N4OS/c1-21-20(24-13-18-8-10-26-15-18)23-12-17-7-9-22-19(11-17)25-14-16-5-3-2-4-6-16/h2-11,15H,12-14H2,1H3,(H2,21,23,24)
InChIKeyPMLCSWQFXJWNAS-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.59
Rot. Bonds7

About 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine

2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940011) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111940011
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C20H22N4OS/c1-21-20(24-13-18-8-10-26-15-18)23-12-17-7-9-22-19(11-17)25-14-16-5-3-2-4-6-16/h2-11,15H,12-14H2,1H3,(H2,21,23,24)
InChIKeyPMLCSWQFXJWNAS-UHFFFAOYSA-N
XLogP3.59
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.59
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-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941231
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703478
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703477
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111898597
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111202786
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111933302

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111940011) is 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCc1ccnc(OCc2ccccc2)c1.
What is the InChIKey of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is PMLCSWQFXJWNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-21-20(24-13-18-8-10-26-15-18)23-12-17-7-9-22-19(11-17)25-14-16-5-3-2-4-6-16/h2-11,15H,12-14H2,1H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 366.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).