2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide

C10H20F3IN4O — CID 109471874

IUPAC2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCCC(F)(F)F.I
InChIInChI=1S/C10H19F3N4O.HI/c1-3-5-15-8(18)7-17-9(14-2)16-6-4-10(11,12)13;/h3-7H2,1-2H3,(H,15,18)(H2,14,16,17);1H
InChIKeyLNNUTJKAFBQPIT-UHFFFAOYSA-N
MW396.20 g/mol
LogP1.25
Rot. Bonds6

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

2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide (PubChem CID 109471874) has the molecular formula C10H20F3IN4O and a molecular weight of 396.20 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide
PubChem CID109471874
Molecular FormulaC10H20F3IN4O
Molecular Weight396.20 g/mol
Exact Mass396.06
IUPAC Name2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCCC(F)(F)F.I
InChIInChI=1S/C10H19F3N4O.HI/c1-3-5-15-8(18)7-17-9(14-2)16-6-4-10(11,12)13;/h3-7H2,1-2H3,(H,15,18)(H2,14,16,17);1H
InChIKeyLNNUTJKAFBQPIT-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': '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-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide (CID 109471874) is 2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)CN/C(=N\C)NCCC(F)(F)F.I.
What is the InChIKey of 2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The InChIKey is LNNUTJKAFBQPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4O.HI/c1-3-5-15-8(18)7-17-9(14-2)16-6-4-10(11,12)13;/h3-7H2,1-2H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of 2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide?
2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;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 2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 109471874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).