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

C12H24F3IN4O — CID 109472026

IUPAC3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/CCC(F)(F)F)NCC.I
InChIInChI=1S/C12H23F3N4O.HI/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);1H
InChIKeyZBMBNZPTZKKPPE-UHFFFAOYSA-N
MW424.25 g/mol
LogP2.03
Rot. Bonds8

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

3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 109472026) has the molecular formula C12H24F3IN4O and a molecular weight of 424.25 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID109472026
Molecular FormulaC12H24F3IN4O
Molecular Weight424.25 g/mol
Exact Mass424.09
IUPAC Name3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/CCC(F)(F)F)NCC.I
InChIInChI=1S/C12H23F3N4O.HI/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);1H
InChIKeyZBMBNZPTZKKPPE-UHFFFAOYSA-N
XLogP2.03
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 52.03
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'}, {'alert_name': 'iodine', '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;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 109472026) is 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N/CCC(F)(F)F)NCC.I.
What is the InChIKey of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is ZBMBNZPTZKKPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O.HI/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);1H.
What are the key properties of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 424.25 g/mol, XLogP of 2.03, 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;hydroiodide is sourced from PubChem (CID 109472026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).