N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C15H28F3N5O — CID 111499939

IUPACN-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCN1CCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-4-7-23-8-5-12(6-9-23)21-14(19-2)20-10-13(24)22(3)11-15(16,17)18/h12H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyVEKFNGBFKPHVCA-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.05
Rot. Bonds6

About N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111499939) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111499939
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC NameN-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCN1CCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-4-7-23-8-5-12(6-9-23)21-14(19-2)20-10-13(24)22(3)11-15(16,17)18/h12H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyVEKFNGBFKPHVCA-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'}

Analyze N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide 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 N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 111499939) is N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is CCCN1CCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CC1.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VEKFNGBFKPHVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-4-7-23-8-5-12(6-9-23)21-14(19-2)20-10-13(24)22(3)11-15(16,17)18/h12H,4-11H2,1-3H3,(H2,19,20,21).
What are the key properties of N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide 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 N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111499939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).