1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C16H24F3N5O — CID 111914486

IUPAC1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H24F3N5O/c1-3-20-15(22-9-12-4-5-14(25-2)21-8-12)23-13-6-7-24(10-13)11-16(17,18)19/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H2,20,22,23)
InChIKeyJXJQXPLPXGYDJR-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.78
Rot. Bonds6

About 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914486) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914486
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H24F3N5O/c1-3-20-15(22-9-12-4-5-14(25-2)21-8-12)23-13-6-7-24(10-13)11-16(17,18)19/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H2,20,22,23)
InChIKeyJXJQXPLPXGYDJR-UHFFFAOYSA-N
XLogP1.78
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.78
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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915602
1-cyclopropyl-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 110989321
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916173
2-[(4-bromophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111875697
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111917821
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914071
N-ethyl-4-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide
CID 111914352
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915415
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914677
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914763
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914486) is 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\Cc1ccc(OC)nc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is JXJQXPLPXGYDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O/c1-3-20-15(22-9-12-4-5-14(25-2)21-8-12)23-13-6-7-24(10-13)11-16(17,18)19/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 359.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).