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

C18H29FN4 — CID 111395721

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(C)CC1)NCCc1cccc(F)c1
InChIInChI=1S/C18H29FN4/c1-3-20-18(22-14-16-8-11-23(2)12-9-16)21-10-7-15-5-4-6-17(19)13-15/h4-6,13,16H,3,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyIILPGHKYFYQQLU-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.27
Rot. Bonds6

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

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine (PubChem CID 111395721) has the molecular formula C18H29FN4 and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine
PubChem CID111395721
Molecular FormulaC18H29FN4
Molecular Weight320.46 g/mol
Exact Mass320.24
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(C)CC1)NCCc1cccc(F)c1
InChIInChI=1S/C18H29FN4/c1-3-20-18(22-14-16-8-11-23(2)12-9-16)21-10-7-15-5-4-6-17(19)13-15/h4-6,13,16H,3,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyIILPGHKYFYQQLU-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111394971
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111876443
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111396487
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine
CID 111870615
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111229917
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111395079
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111649686
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864353
2-(cyclopropylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134664
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111649685
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111868450

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine (CID 111395721) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(C)CC1)NCCc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
The InChIKey is IILPGHKYFYQQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4/c1-3-20-18(22-14-16-8-11-23(2)12-9-16)21-10-7-15-5-4-6-17(19)13-15/h4-6,13,16H,3,7-12,14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine has a molecular weight of 320.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111395721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).