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

C22H32N4O3S — CID 111214179

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H32N4O3S/c1-23-22(24-9-8-17-6-7-19(27-2)20(15-17)28-3)25-16-18(21-5-4-14-30-21)26-10-12-29-13-11-26/h4-7,14-15,18H,8-13,16H2,1-3H3,(H2,23,24,25)
InChIKeyIEPWWYSBLFEUCJ-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.55
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111214179) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111214179
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H32N4O3S/c1-23-22(24-9-8-17-6-7-19(27-2)20(15-17)28-3)25-16-18(21-5-4-14-30-21)26-10-12-29-13-11-26/h4-7,14-15,18H,8-13,16H2,1-3H3,(H2,23,24,25)
InChIKeyIEPWWYSBLFEUCJ-UHFFFAOYSA-N
XLogP2.55
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.55
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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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111201709
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283797
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284185
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111215323
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284859
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111284450
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778587
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284120
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111214179) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is IEPWWYSBLFEUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-23-22(24-9-8-17-6-7-19(27-2)20(15-17)28-3)25-16-18(21-5-4-14-30-21)26-10-12-29-13-11-26/h4-7,14-15,18H,8-13,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 432.59 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111214179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).