3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide

C12H23F3N4O — CID 109472027

IUPAC3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/CCC(F)(F)F)NCC
InChIInChI=1S/C12H23F3N4O/c1-3-7-17-10(20)5-8-18-11(16-4-2)19-9-6-12(13,14)15/h3-9H2,1-2H3,(H,17,20)(H2,16,18,19)
InChIKeyADTAGXOKKJSQQN-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.41
Rot. Bonds8

About 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide

3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide (PubChem CID 109472027) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
PubChem CID109472027
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC Name3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/CCC(F)(F)F)NCC
InChIInChI=1S/C12H23F3N4O/c1-3-7-17-10(20)5-8-18-11(16-4-2)19-9-6-12(13,14)15/h3-9H2,1-2H3,(H,17,20)(H2,16,18,19)
InChIKeyADTAGXOKKJSQQN-UHFFFAOYSA-N
XLogP1.41
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide (CID 109472027) is 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N/CCC(F)(F)F)NCC.
What is the InChIKey of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is ADTAGXOKKJSQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c1-3-7-17-10(20)5-8-18-11(16-4-2)19-9-6-12(13,14)15/h3-9H2,1-2H3,(H,17,20)(H2,16,18,19).
What are the key properties of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide?
3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 296.34 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 109472027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).