1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine

C20H26FN5O — CID 111051460

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C20H26FN5O/c1-2-26-11-5-8-17(26)14-25-20(22)24-13-15-6-4-10-23-19(15)27-18-9-3-7-16(21)12-18/h3-4,6-7,9-10,12,17H,2,5,8,11,13-14H2,1H3,(H3,22,24,25)
InChIKeyFWPAYCVZSAVVQQ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.90
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111051460) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111051460
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C20H26FN5O/c1-2-26-11-5-8-17(26)14-25-20(22)24-13-15-6-4-10-23-19(15)27-18-9-3-7-16(21)12-18/h3-4,6-7,9-10,12,17H,2,5,8,11,13-14H2,1H3,(H3,22,24,25)
InChIKeyFWPAYCVZSAVVQQ-UHFFFAOYSA-N
XLogP2.90
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.90
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050410
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111051444
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111051409
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048087
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111260366
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111098004
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111051426
2-[(3-butoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049533

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (CID 111051460) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is CCN1CCCC1CN/C(N)=N/Cc1cccnc1Oc1cccc(F)c1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is FWPAYCVZSAVVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-2-26-11-5-8-17(26)14-25-20(22)24-13-15-6-4-10-23-19(15)27-18-9-3-7-16(21)12-18/h3-4,6-7,9-10,12,17H,2,5,8,11,13-14H2,1H3,(H3,22,24,25).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 371.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111051460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).