2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide

C15H29F3IN5O — CID 109376650

IUPAC2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-11(2)13(24)20-5-6-21-14(19-4)23-9-7-22(8-10-23)12(3)15(16,17)18;/h11-12H,5-10H2,1-4H3,(H,19,21)(H,20,24);1H
InChIKeyYXEJFXNUNYWGBZ-UHFFFAOYSA-N
MW479.33 g/mol
LogP1.52
Rot. Bonds5

About 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide

2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 109376650) has the molecular formula C15H29F3IN5O and a molecular weight of 479.33 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID109376650
Molecular FormulaC15H29F3IN5O
Molecular Weight479.33 g/mol
Exact Mass479.14
IUPAC Name2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-11(2)13(24)20-5-6-21-14(19-4)23-9-7-22(8-10-23)12(3)15(16,17)18;/h11-12H,5-10H2,1-4H3,(H,19,21)(H,20,24);1H
InChIKeyYXEJFXNUNYWGBZ-UHFFFAOYSA-N
XLogP1.52
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 51.52
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'}

Analyze 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide (CID 109376650) is 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is YXEJFXNUNYWGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O.HI/c1-11(2)13(24)20-5-6-21-14(19-4)23-9-7-22(8-10-23)12(3)15(16,17)18;/h11-12H,5-10H2,1-4H3,(H,19,21)(H,20,24);1H.
What are the key properties of 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide?
2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 479.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 109376650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).