1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C21H31N3O3S — CID 111517949

IUPAC1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC(C)Cc1cccs1
InChIInChI=1S/C21H31N3O3S/c1-6-22-21(23-13-15(2)10-17-8-7-9-28-17)24-14-16-11-19(26-4)20(27-5)12-18(16)25-3/h7-9,11-12,15H,6,10,13-14H2,1-5H3,(H2,22,23,24)
InChIKeyRCNBKQBVFDALSS-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.71
Rot. Bonds10

About 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111517949) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111517949
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC(C)Cc1cccs1
InChIInChI=1S/C21H31N3O3S/c1-6-22-21(23-13-15(2)10-17-8-7-9-28-17)24-14-16-11-19(26-4)20(27-5)12-18(16)25-3/h7-9,11-12,15H,6,10,13-14H2,1-5H3,(H2,22,23,24)
InChIKeyRCNBKQBVFDALSS-UHFFFAOYSA-N
XLogP3.71
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.71
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-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674225
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
1-ethyl-3-[2-(2-methoxyphenyl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257482
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111217533
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257653
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111673409
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111673441
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673470

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111517949) is 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC(C)Cc1cccs1.
What is the InChIKey of 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is RCNBKQBVFDALSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-6-22-21(23-13-15(2)10-17-8-7-9-28-17)24-14-16-11-19(26-4)20(27-5)12-18(16)25-3/h7-9,11-12,15H,6,10,13-14H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 405.56 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111517949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).