1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine

C18H29FN4 — CID 111876443

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCC1CCN(C)CC1
InChIInChI=1S/C18H29FN4/c1-3-20-18(22-14-16-5-4-6-17(19)13-16)21-10-7-15-8-11-23(2)12-9-15/h4-6,13,15H,3,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyJGEAOFADTGOWJA-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.61
Rot. Bonds6

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine (PubChem CID 111876443) has the molecular formula C18H29FN4 and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
PubChem CID111876443
Molecular FormulaC18H29FN4
Molecular Weight320.46 g/mol
Exact Mass320.24
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCC1CCN(C)CC1
InChIInChI=1S/C18H29FN4/c1-3-20-18(22-14-16-5-4-6-17(19)13-16)21-10-7-15-8-11-23(2)12-9-15/h4-6,13,15H,3,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyJGEAOFADTGOWJA-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111395721
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783663
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877593
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111176494
2-benzyl-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604528
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111395079
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848100
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690421
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111395287

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine (CID 111876443) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCC1CCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
The InChIKey is JGEAOFADTGOWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4/c1-3-20-18(22-14-16-5-4-6-17(19)13-16)21-10-7-15-8-11-23(2)12-9-15/h4-6,13,15H,3,7-12,14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine has a molecular weight of 320.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine is sourced from PubChem (CID 111876443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).