cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate

C19H28FN3O2 — CID 111832021

IUPACcyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCCc1cccc(F)c1
InChIInChI=1S/C19H28FN3O2/c1-21-19(23-13-11-15-6-4-7-16(20)14-15)22-12-5-10-18(24)25-17-8-2-3-9-17/h4,6-7,14,17H,2-3,5,8-13H2,1H3,(H2,21,22,23)
InChIKeyCGGLUMCAWQDVQE-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.80
Rot. Bonds8

About cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate

cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate (PubChem CID 111832021) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
PubChem CID111832021
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Namecyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCCc1cccc(F)c1
InChIInChI=1S/C19H28FN3O2/c1-21-19(23-13-11-15-6-4-7-16(20)14-15)22-12-5-10-18(24)25-17-8-2-3-9-17/h4,6-7,14,17H,2-3,5,8-13H2,1H3,(H2,21,22,23)
InChIKeyCGGLUMCAWQDVQE-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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'}

Analyze cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111394757
cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111831295
ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111396415
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111559094
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111396468
cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111827534
cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate
CID 111829115
1-cyclohexyl-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110958992
methyl 6-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111875890
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779
cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate
CID 111826256

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate?
The IUPAC name of cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate (CID 111832021) is cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate.
What is the SMILES notation for cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate?
The canonical SMILES for cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate is C/N=C(\NCCCC(=O)OC1CCCC1)NCCc1cccc(F)c1.
What is the InChIKey of cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate?
The InChIKey is CGGLUMCAWQDVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-21-19(23-13-11-15-6-4-7-16(20)14-15)22-12-5-10-18(24)25-17-8-2-3-9-17/h4,6-7,14,17H,2-3,5,8-13H2,1H3,(H2,21,22,23).
What are the key properties of cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate?
cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate has a molecular weight of 349.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate is sourced from PubChem (CID 111832021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).