1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C21H33F3N4O2 — CID 111574813

IUPAC1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCOc1cc(CCCN/C(=N/C)NCC2CCN(CC(F)(F)F)C2)ccc1OC
InChIInChI=1S/C21H33F3N4O2/c1-4-30-19-12-16(7-8-18(19)29-3)6-5-10-26-20(25-2)27-13-17-9-11-28(14-17)15-21(22,23)24/h7-8,12,17H,4-6,9-11,13-15H2,1-3H3,(H2,25,26,27)
InChIKeyJHFKZSLKVTZBAP-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.08
Rot. Bonds10

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111574813) has the molecular formula C21H33F3N4O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111574813
Molecular FormulaC21H33F3N4O2
Molecular Weight430.52 g/mol
Exact Mass430.26
IUPAC Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCOc1cc(CCCN/C(=N/C)NCC2CCN(CC(F)(F)F)C2)ccc1OC
InChIInChI=1S/C21H33F3N4O2/c1-4-30-19-12-16(7-8-18(19)29-3)6-5-10-26-20(25-2)27-13-17-9-11-28(14-17)15-21(22,23)24/h7-8,12,17H,4-6,9-11,13-15H2,1-3H3,(H2,25,26,27)
InChIKeyJHFKZSLKVTZBAP-UHFFFAOYSA-N
XLogP3.08
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111574989
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111574911
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126987
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111246142
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574324
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111410760
N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119127001
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574791
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111573976
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 111783204

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111574813) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCOc1cc(CCCN/C(=N/C)NCC2CCN(CC(F)(F)F)C2)ccc1OC.
What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is JHFKZSLKVTZBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2/c1-4-30-19-12-16(7-8-18(19)29-3)6-5-10-26-20(25-2)27-13-17-9-11-28(14-17)15-21(22,23)24/h7-8,12,17H,4-6,9-11,13-15H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 430.52 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111574813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).