1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C20H31F3N4O2 — CID 111916173

IUPAC1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NC2CCN(CC(F)(F)F)C2)cc1OC
InChIInChI=1S/C20H31F3N4O2/c1-4-10-29-17-7-6-15(11-18(17)28-3)12-25-19(24-5-2)26-16-8-9-27(13-16)14-20(21,22)23/h6-7,11,16H,4-5,8-10,12-14H2,1-3H3,(H2,24,25,26)
InChIKeyZCDZVXGOSIFHPK-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.18
Rot. Bonds9

About 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111916173) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111916173
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NC2CCN(CC(F)(F)F)C2)cc1OC
InChIInChI=1S/C20H31F3N4O2/c1-4-10-29-17-7-6-15(11-18(17)28-3)12-25-19(24-5-2)26-16-8-9-27(13-16)14-20(21,22)23/h6-7,11,16H,4-5,8-10,12-14H2,1-3H3,(H2,24,25,26)
InChIKeyZCDZVXGOSIFHPK-UHFFFAOYSA-N
XLogP3.18
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.18
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-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914071
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915415
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914663
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914486
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915045
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319044
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914677
2-[(4-bromophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111875697
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316232
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111844338

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111916173) is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCCOc1ccc(C/N=C(\NCC)NC2CCN(CC(F)(F)F)C2)cc1OC.
What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is ZCDZVXGOSIFHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-4-10-29-17-7-6-15(11-18(17)28-3)12-25-19(24-5-2)26-16-8-9-27(13-16)14-20(21,22)23/h6-7,11,16H,4-5,8-10,12-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 416.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111916173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).