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

C23H34N4O3S — CID 111011465

IUPAC2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H34N4O3S/c1-24-23(26-16-18(20-8-7-15-31-20)27-13-5-6-14-27)25-12-11-17-9-10-19(28-2)22(30-4)21(17)29-3/h7-10,15,18H,5-6,11-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyDQOMRARORCFIRE-UHFFFAOYSA-N
MW446.62 g/mol
LogP3.32
Rot. Bonds10

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

2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111011465) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111011465
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H34N4O3S/c1-24-23(26-16-18(20-8-7-15-31-20)27-13-5-6-14-27)25-12-11-17-9-10-19(28-2)22(30-4)21(17)29-3/h7-10,15,18H,5-6,11-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyDQOMRARORCFIRE-UHFFFAOYSA-N
XLogP3.32
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.32
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

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111284450
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111780072
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111673383
2-methyl-1-(2-methylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111180367
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111012757
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111214179
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011649
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284120
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011938
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012532
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012463
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011479

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111011465) is 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is DQOMRARORCFIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-24-23(26-16-18(20-8-7-15-31-20)27-13-5-6-14-27)25-12-11-17-9-10-19(28-2)22(30-4)21(17)29-3/h7-10,15,18H,5-6,11-14,16H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 446.62 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111011465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).