1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

C24H28N4O3 — CID 111410493

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C24H28N4O3/c1-25-24(27-14-15-30-22-10-8-21(29-2)9-11-22)28-17-20-12-13-26-23(16-20)31-18-19-6-4-3-5-7-19/h3-13,16H,14-15,17-18H2,1-2H3,(H2,25,27,28)
InChIKeyIGUDMSMWDQCPSQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.41
Rot. Bonds10

About 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (PubChem CID 111410493) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
PubChem CID111410493
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C24H28N4O3/c1-25-24(27-14-15-30-22-10-8-21(29-2)9-11-22)28-17-20-12-13-26-23(16-20)31-18-19-6-4-3-5-7-19/h3-13,16H,14-15,17-18H2,1-2H3,(H2,25,27,28)
InChIKeyIGUDMSMWDQCPSQ-UHFFFAOYSA-N
XLogP3.41
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
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
CID 111129253
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886873

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (CID 111410493) is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is C/N=C(\NCCOc1ccc(OC)cc1)NCc1ccnc(OCc2ccccc2)c1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is IGUDMSMWDQCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-25-24(27-14-15-30-22-10-8-21(29-2)9-11-22)28-17-20-12-13-26-23(16-20)31-18-19-6-4-3-5-7-19/h3-13,16H,14-15,17-18H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine has a molecular weight of 420.51 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111410493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).