2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

C22H31N5O3 — CID 111878415

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCc1cccnc1N1CCOCC1
InChIInChI=1S/C22H31N5O3/c1-4-23-22(25-15-17-7-8-19(28-2)14-20(17)29-3)26-16-18-6-5-9-24-21(18)27-10-12-30-13-11-27/h5-9,14H,4,10-13,15-16H2,1-3H3,(H2,23,25,26)
InChIKeyFUXYAFWTGJQHNN-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.19
Rot. Bonds8

About 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111878415) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
PubChem CID111878415
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCc1cccnc1N1CCOCC1
InChIInChI=1S/C22H31N5O3/c1-4-23-22(25-15-17-7-8-19(28-2)14-20(17)29-3)26-16-18-6-5-9-24-21(18)27-10-12-30-13-11-27/h5-9,14H,4,10-13,15-16H2,1-3H3,(H2,23,25,26)
InChIKeyFUXYAFWTGJQHNN-UHFFFAOYSA-N
XLogP2.19
TPSA80.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.19
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'}

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Launch Full Analysis

Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111880227
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111683016
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187587
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111683015
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111844551
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111889359
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851311
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022150
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111216368
1-ethyl-3-(3-methoxypropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110973248
N-[(2,5-dimethoxyphenyl)methyl]-1-(2-morpholin-4-yl-3-pyridinyl)methanamine
CID 38051072
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111879117

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (CID 111878415) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1OC)NCc1cccnc1N1CCOCC1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is FUXYAFWTGJQHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-23-22(25-15-17-7-8-19(28-2)14-20(17)29-3)26-16-18-6-5-9-24-21(18)27-10-12-30-13-11-27/h5-9,14H,4,10-13,15-16H2,1-3H3,(H2,23,25,26).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 413.52 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111878415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).