1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C21H30N4OS — CID 111012185

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(23-15-17-8-6-9-18(14-17)26-2)24-16-19(20-10-7-13-27-20)25-11-4-5-12-25/h6-10,13-14,19H,3-5,11-12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyQDGOOPRLYLMKHN-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.65
Rot. Bonds8

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

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012185) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012185
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(23-15-17-8-6-9-18(14-17)26-2)24-16-19(20-10-7-13-27-20)25-11-4-5-12-25/h6-10,13-14,19H,3-5,11-12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyQDGOOPRLYLMKHN-UHFFFAOYSA-N
XLogP3.65
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012252
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111347021
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012440
1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111011489
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011678
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346546
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111791405
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111201360
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012698
1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012878
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011497
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111795292

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012185) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is QDGOOPRLYLMKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-3-22-21(23-15-17-8-6-9-18(14-17)26-2)24-16-19(20-10-7-13-27-20)25-11-4-5-12-25/h6-10,13-14,19H,3-5,11-12,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).