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

C12H24F3IN4O — CID 109471270

IUPAC2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)C(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C12H23F3N4O.HI/c1-11(2,3)9(20)17-7-8-19-10(16-4)18-6-5-12(13,14)15;/h5-8H2,1-4H3,(H,17,20)(H2,16,18,19);1H
InChIKeyDAOJACJHMVQHHB-UHFFFAOYSA-N
MW424.25 g/mol
LogP1.88
Rot. Bonds5

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

2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 109471270) has the molecular formula C12H24F3IN4O and a molecular weight of 424.25 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID109471270
Molecular FormulaC12H24F3IN4O
Molecular Weight424.25 g/mol
Exact Mass424.09
IUPAC Name2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)C(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C12H23F3N4O.HI/c1-11(2,3)9(20)17-7-8-19-10(16-4)18-6-5-12(13,14)15;/h5-8H2,1-4H3,(H,17,20)(H2,16,18,19);1H
InChIKeyDAOJACJHMVQHHB-UHFFFAOYSA-N
XLogP1.88
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 51.88
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 2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 109471270) is 2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(/NCCNC(=O)C(C)(C)C)NCCC(F)(F)F.I.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is DAOJACJHMVQHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O.HI/c1-11(2,3)9(20)17-7-8-19-10(16-4)18-6-5-12(13,14)15;/h5-8H2,1-4H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 424.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 109471270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).