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

C18H28FN3O — CID 111230993

IUPAC1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCOC1CCCC1
InChIInChI=1S/C18H28FN3O/c1-2-20-18(22-14-15-8-10-16(19)11-9-15)21-12-5-13-23-17-6-3-4-7-17/h8-11,17H,2-7,12-14H2,1H3,(H2,20,21,22)
InChIKeyVSWQSUUUPCJHAJ-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.23
Rot. Bonds8

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

1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine (PubChem CID 111230993) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
PubChem CID111230993
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCOC1CCCC1
InChIInChI=1S/C18H28FN3O/c1-2-20-18(22-14-15-8-10-16(19)11-9-15)21-12-5-13-23-17-6-3-4-7-17/h8-11,17H,2-7,12-14H2,1H3,(H2,20,21,22)
InChIKeyVSWQSUUUPCJHAJ-UHFFFAOYSA-N
XLogP3.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222
cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate
CID 111829115
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967877
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111576198
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111397559
N-[5-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111397827
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111397242
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111575230
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111398389
2-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405659
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine (CID 111230993) is 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCCCOC1CCCC1.
What is the InChIKey of 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
The InChIKey is VSWQSUUUPCJHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-2-20-18(22-14-15-8-10-16(19)11-9-15)21-12-5-13-23-17-6-3-4-7-17/h8-11,17H,2-7,12-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 321.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111230993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).