cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide

C14H25F3IN3O2 — CID 109473214

IUPACcyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide
SMILESC/N=C(/NCCCC(=O)OC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H24F3N3O2.HI/c1-18-13(20-10-8-14(15,16)17)19-9-4-7-12(21)22-11-5-2-3-6-11;/h11H,2-10H2,1H3,(H2,18,19,20);1H
InChIKeyCKANXDPEGKCQMR-UHFFFAOYSA-N
MW451.27 g/mol
LogP2.99
Rot. Bonds7

About cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide

cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 109473214) has the molecular formula C14H25F3IN3O2 and a molecular weight of 451.27 g/mol. Its IUPAC name is cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namecyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide
PubChem CID109473214
Molecular FormulaC14H25F3IN3O2
Molecular Weight451.27 g/mol
Exact Mass451.09
IUPAC Namecyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide
SMILESC/N=C(/NCCCC(=O)OC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H24F3N3O2.HI/c1-18-13(20-10-8-14(15,16)17)19-9-4-7-12(21)22-11-5-2-3-6-11;/h11H,2-10H2,1H3,(H2,18,19,20);1H
InChIKeyCKANXDPEGKCQMR-UHFFFAOYSA-N
XLogP2.99
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide (CID 109473214) is cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide is C/N=C(/NCCCC(=O)OC1CCCC1)NCCC(F)(F)F.I.
What is the InChIKey of cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is CKANXDPEGKCQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O2.HI/c1-18-13(20-10-8-14(15,16)17)19-9-4-7-12(21)22-11-5-2-3-6-11;/h11H,2-10H2,1H3,(H2,18,19,20);1H.
What are the key properties of cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide?
cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 451.27 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 109473214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).