1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C20H33FN4O — CID 111784320

IUPAC1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H33FN4O/c1-5-22-20(24-18-8-10-25(11-9-18)15(2)3)23-13-16-6-7-19(21)17(12-16)14-26-4/h6-7,12,15,18H,5,8-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyAQYYNZABKBZQIK-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.90
Rot. Bonds7

About 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111784320) has the molecular formula C20H33FN4O and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111784320
Molecular FormulaC20H33FN4O
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Name1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H33FN4O/c1-5-22-20(24-18-8-10-25(11-9-18)15(2)3)23-13-16-6-7-19(21)17(12-16)14-26-4/h6-7,12,15,18H,5,8-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyAQYYNZABKBZQIK-UHFFFAOYSA-N
XLogP2.90
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111833433
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784366
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316353
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319044
2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111965690
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319060
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316232
methyl 5-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111318509

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111784320) is 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1ccc(F)c(COC)c1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is AQYYNZABKBZQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O/c1-5-22-20(24-18-8-10-25(11-9-18)15(2)3)23-13-16-6-7-19(21)17(12-16)14-26-4/h6-7,12,15,18H,5,8-11,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 364.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111784320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).