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

C10H20F3IN4O — CID 109471280

IUPACN-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNC(C)=O.I
InChIInChI=1S/C10H19F3N4O.HI/c1-3-14-9(16-5-4-10(11,12)13)17-7-6-15-8(2)18;/h3-7H2,1-2H3,(H,15,18)(H2,14,16,17);1H
InChIKeyDVSGYPBNYVSMTC-UHFFFAOYSA-N
MW396.20 g/mol
LogP1.25
Rot. Bonds6

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

N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 109471280) has the molecular formula C10H20F3IN4O and a molecular weight of 396.20 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID109471280
Molecular FormulaC10H20F3IN4O
Molecular Weight396.20 g/mol
Exact Mass396.06
IUPAC NameN-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNC(C)=O.I
InChIInChI=1S/C10H19F3N4O.HI/c1-3-14-9(16-5-4-10(11,12)13)17-7-6-15-8(2)18;/h3-7H2,1-2H3,(H,15,18)(H2,14,16,17);1H
InChIKeyDVSGYPBNYVSMTC-UHFFFAOYSA-N
XLogP1.25
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 51.25
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 N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 109471280) is N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCNC(C)=O.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is DVSGYPBNYVSMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4O.HI/c1-3-14-9(16-5-4-10(11,12)13)17-7-6-15-8(2)18;/h3-7H2,1-2H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 396.20 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 109471280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).