2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C16H30F3IN4O — CID 109473026

IUPAC2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C16H29F3N4O.HI/c1-2-20-15(22-9-8-16(17,18)19)23-11-10-21-14(24)12-13-6-4-3-5-7-13;/h13H,2-12H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyMHDPUYWRHCLCPO-UHFFFAOYSA-N
MW478.34 g/mol
LogP3.20
Rot. Bonds8

About 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 109473026) has the molecular formula C16H30F3IN4O and a molecular weight of 478.34 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID109473026
Molecular FormulaC16H30F3IN4O
Molecular Weight478.34 g/mol
Exact Mass478.14
IUPAC Name2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C16H29F3N4O.HI/c1-2-20-15(22-9-8-16(17,18)19)23-11-10-21-14(24)12-13-6-4-3-5-7-13;/h13H,2-12H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyMHDPUYWRHCLCPO-UHFFFAOYSA-N
XLogP3.20
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 109473026) is 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCNC(=O)CC1CCCCC1.I.
What is the InChIKey of 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is MHDPUYWRHCLCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O.HI/c1-2-20-15(22-9-8-16(17,18)19)23-11-10-21-14(24)12-13-6-4-3-5-7-13;/h13H,2-12H2,1H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 478.34 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 109473026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).