1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine

C20H34N4O3 — CID 111836239

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(C)N1CCOCC1C
InChIInChI=1S/C20H34N4O3/c1-15(24-10-11-27-14-16(24)2)13-23-20(21-3)22-9-8-17-6-7-18(25-4)19(12-17)26-5/h6-7,12,15-16H,8-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyHVQIXJLOCMEJDY-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.52
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine (PubChem CID 111836239) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
PubChem CID111836239
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(C)N1CCOCC1C
InChIInChI=1S/C20H34N4O3/c1-15(24-10-11-27-14-16(24)2)13-23-20(21-3)22-9-8-17-6-7-18(25-4)19(12-17)26-5/h6-7,12,15-16H,8-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyHVQIXJLOCMEJDY-UHFFFAOYSA-N
XLogP1.52
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111837034
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111215323
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111835834
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213040
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111214179
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111214323
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111214463
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111835425
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111215020
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111837181
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 111837832
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine (CID 111836239) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(C)N1CCOCC1C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine?
The InChIKey is HVQIXJLOCMEJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-15(24-10-11-27-14-16(24)2)13-23-20(21-3)22-9-8-17-6-7-18(25-4)19(12-17)26-5/h6-7,12,15-16H,8-11,13-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine has a molecular weight of 378.52 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine is sourced from PubChem (CID 111836239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).