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

C15H28F3N5O — CID 109376107

IUPAC3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-4-6-20-13(24)5-7-21-14(19-3)23-10-8-22(9-11-23)12(2)15(16,17)18/h12H,4-11H2,1-3H3,(H,19,21)(H,20,24)
InChIKeyWSRJFMVTKRZGNY-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.05
Rot. Bonds6

About 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide

3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide (PubChem CID 109376107) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
PubChem CID109376107
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC Name3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-4-6-20-13(24)5-7-21-14(19-3)23-10-8-22(9-11-23)12(2)15(16,17)18/h12H,4-11H2,1-3H3,(H,19,21)(H,20,24)
InChIKeyWSRJFMVTKRZGNY-UHFFFAOYSA-N
XLogP1.05
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide (CID 109376107) is 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide?
The InChIKey is WSRJFMVTKRZGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-4-6-20-13(24)5-7-21-14(19-3)23-10-8-22(9-11-23)12(2)15(16,17)18/h12H,4-11H2,1-3H3,(H,19,21)(H,20,24).
What are the key properties of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide?
3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide has a molecular weight of 351.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 109376107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).