2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C13H23F3N4O2 — CID 109383828

IUPAC2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C13H23F3N4O2/c1-17-12(19(2)7-10-4-5-22-8-10)18-6-11(21)20(3)9-13(14,15)16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyFHSITYZWEFKXJN-UHFFFAOYSA-N
MW324.35 g/mol
LogP0.55
Rot. Bonds5

About 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 109383828) has the molecular formula C13H23F3N4O2 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID109383828
Molecular FormulaC13H23F3N4O2
Molecular Weight324.35 g/mol
Exact Mass324.18
IUPAC Name2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C13H23F3N4O2/c1-17-12(19(2)7-10-4-5-22-8-10)18-6-11(21)20(3)9-13(14,15)16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyFHSITYZWEFKXJN-UHFFFAOYSA-N
XLogP0.55
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.55
H-Bond Donors ≤ 51
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 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 109383828) is 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CC1CCOC1.
What is the InChIKey of 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is FHSITYZWEFKXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O2/c1-17-12(19(2)7-10-4-5-22-8-10)18-6-11(21)20(3)9-13(14,15)16/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 324.35 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 109383828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).