2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C13H23F3N4O — CID 109496758

IUPAC2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCCCN(C)/C(=N/C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C13H23F3N4O/c1-5-6-7-8-19(3)12(17-2)18-9-11(21)20(4)10-13(14,15)16/h5H,1,6-10H2,2-4H3,(H,17,18)
InChIKeyMXXZAIPFACARLS-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.48
Rot. Bonds7

About 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 109496758) has the molecular formula C13H23F3N4O and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID109496758
Molecular FormulaC13H23F3N4O
Molecular Weight308.35 g/mol
Exact Mass308.18
IUPAC Name2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCCCN(C)/C(=N/C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C13H23F3N4O/c1-5-6-7-8-19(3)12(17-2)18-9-11(21)20(4)10-13(14,15)16/h5H,1,6-10H2,2-4H3,(H,17,18)
InChIKeyMXXZAIPFACARLS-UHFFFAOYSA-N
XLogP1.48
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-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 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 109496758) is 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C=CCCCN(C)/C(=N/C)NCC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is MXXZAIPFACARLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O/c1-5-6-7-8-19(3)12(17-2)18-9-11(21)20(4)10-13(14,15)16/h5H,1,6-10H2,2-4H3,(H,17,18).
What are the key properties of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 308.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 109496758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).