cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate

C19H28FN3O2 — CID 111829115

IUPACcyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCC(=O)OC1CCCC1
InChIInChI=1S/C19H28FN3O2/c1-2-21-19(23-14-15-9-11-16(20)12-10-15)22-13-5-8-18(24)25-17-6-3-4-7-17/h9-12,17H,2-8,13-14H2,1H3,(H2,21,22,23)
InChIKeySLKPPNBHXQCNAD-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.15
Rot. Bonds8

About cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate

cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate (PubChem CID 111829115) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate
PubChem CID111829115
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Namecyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCC(=O)OC1CCCC1
InChIInChI=1S/C19H28FN3O2/c1-2-21-19(23-14-15-9-11-16(20)12-10-15)22-13-5-8-18(24)25-17-6-3-4-7-17/h9-12,17H,2-8,13-14H2,1H3,(H2,21,22,23)
InChIKeySLKPPNBHXQCNAD-UHFFFAOYSA-N
XLogP3.15
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluorophenyl)methyl]guanidine
CID 111230993
cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate
CID 111828233
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542
cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111980711
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769
cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111832021
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111232832
ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate
CID 111847049
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111231054
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111231110

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate?
The IUPAC name of cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate (CID 111829115) is cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate?
The canonical SMILES for cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate is CCN/C(=N\Cc1ccc(F)cc1)NCCCC(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate?
The InChIKey is SLKPPNBHXQCNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-2-21-19(23-14-15-9-11-16(20)12-10-15)22-13-5-8-18(24)25-17-6-3-4-7-17/h9-12,17H,2-8,13-14H2,1H3,(H2,21,22,23).
What are the key properties of cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate?
cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate has a molecular weight of 349.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111829115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).