2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C15H27F3N4O — CID 109483313

IUPAC2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCCCCCN(C)/C(=N/C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C15H27F3N4O/c1-5-6-7-8-9-10-21(3)14(19-2)20-11-13(23)22(4)12-15(16,17)18/h5H,1,6-12H2,2-4H3,(H,19,20)
InChIKeyCWKYQQLVQIPQTI-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.26
Rot. Bonds9

About 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 109483313) has the molecular formula C15H27F3N4O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID109483313
Molecular FormulaC15H27F3N4O
Molecular Weight336.40 g/mol
Exact Mass336.21
IUPAC Name2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCCCCCN(C)/C(=N/C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C15H27F3N4O/c1-5-6-7-8-9-10-21(3)14(19-2)20-11-13(23)22(4)12-15(16,17)18/h5H,1,6-12H2,2-4H3,(H,19,20)
InChIKeyCWKYQQLVQIPQTI-UHFFFAOYSA-N
XLogP2.26
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 109483313) is 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C=CCCCCCN(C)/C(=N/C)NCC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CWKYQQLVQIPQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O/c1-5-6-7-8-9-10-21(3)14(19-2)20-11-13(23)22(4)12-15(16,17)18/h5H,1,6-12H2,2-4H3,(H,19,20).
What are the key properties of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 336.40 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 109483313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).