2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine

C15H21ClFN3 — CID 110992777

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NC1CCCC1
InChIInChI=1S/C15H21ClFN3/c1-2-18-15(20-12-5-3-4-6-12)19-10-11-7-8-14(17)13(16)9-11/h7-9,12H,2-6,10H2,1H3,(H2,18,19,20)
InChIKeyUCXLVWZDPKUDTB-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.48
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine

2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine (PubChem CID 110992777) has the molecular formula C15H21ClFN3 and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
PubChem CID110992777
Molecular FormulaC15H21ClFN3
Molecular Weight297.81 g/mol
Exact Mass297.14
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NC1CCCC1
InChIInChI=1S/C15H21ClFN3/c1-2-18-15(20-12-5-3-4-6-12)19-10-11-7-8-14(17)13(16)9-11/h7-9,12H,2-6,10H2,1H3,(H2,18,19,20)
InChIKeyUCXLVWZDPKUDTB-UHFFFAOYSA-N
XLogP3.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962180
1-cyclohexyl-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111826149
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
2-[(3-chloro-4-fluorophenyl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869329
1-cyclopentyl-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 110992219
1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110959339
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 110958915
1-cyclopropyl-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110988238
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180586

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine (CID 110992777) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine is CCN/C(=N\Cc1ccc(F)c(Cl)c1)NC1CCCC1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine?
The InChIKey is UCXLVWZDPKUDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3/c1-2-18-15(20-12-5-3-4-6-12)19-10-11-7-8-14(17)13(16)9-11/h7-9,12H,2-6,10H2,1H3,(H2,18,19,20).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine?
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine has a molecular weight of 297.81 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine is sourced from PubChem (CID 110992777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).