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

C19H29FIN3O2 — CID 111831295

IUPACcyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCCc1ccccc1F.I
InChIInChI=1S/C19H28FN3O2.HI/c1-21-19(23-14-12-15-7-2-5-10-17(15)20)22-13-6-11-18(24)25-16-8-3-4-9-16;/h2,5,7,10,16H,3-4,6,8-9,11-14H2,1H3,(H2,21,22,23);1H
InChIKeyCEXILPKRWKZQNF-UHFFFAOYSA-N
MW477.36 g/mol
LogP3.42
Rot. Bonds8

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

cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111831295) has the molecular formula C19H29FIN3O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namecyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111831295
Molecular FormulaC19H29FIN3O2
Molecular Weight477.36 g/mol
Exact Mass477.13
IUPAC Namecyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCCc1ccccc1F.I
InChIInChI=1S/C19H28FN3O2.HI/c1-21-19(23-14-12-15-7-2-5-10-17(15)20)22-13-6-11-18(24)25-16-8-3-4-9-16;/h2,5,7,10,16H,3-4,6,8-9,11-14H2,1H3,(H2,21,22,23);1H
InChIKeyCEXILPKRWKZQNF-UHFFFAOYSA-N
XLogP3.42
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.42
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111832021
cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111827534
cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111829393
cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate
CID 111826256
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894
cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111827400
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
1-[2-(2-fluorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111361691
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667418
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111785925
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650
1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361404

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 111831295) is cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is C/N=C(\NCCCC(=O)OC1CCCC1)NCCc1ccccc1F.I.
What is the InChIKey of cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is CEXILPKRWKZQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2.HI/c1-21-19(23-14-12-15-7-2-5-10-17(15)20)22-13-6-11-18(24)25-16-8-3-4-9-16;/h2,5,7,10,16H,3-4,6,8-9,11-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 477.36 g/mol, XLogP of 3.42, 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-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111831295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).