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

C15H28F3N5O — CID 109376651

IUPAC2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/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)
InChIKeyQREYCFJFAVAJAX-UHFFFAOYSA-N
MW351.42 g/mol
LogP0.90
Rot. Bonds5

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

2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide (PubChem CID 109376651) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 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.

Molecular Properties

Compound Name2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
PubChem CID109376651
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC Name2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/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)
InChIKeyQREYCFJFAVAJAX-UHFFFAOYSA-N
XLogP0.90
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.90
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'}

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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?
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 (CID 109376651) is 2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide.
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?
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 is C/N=C(\NCCNC(=O)C(C)C)N1CCN(C(C)C(F)(F)F)CC1.
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?
The InChIKey is QREYCFJFAVAJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/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).
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?
2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide has a molecular weight of 351.42 g/mol, XLogP of 0.90, 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 is sourced from PubChem (CID 109376651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).