2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

C15H28F3N5O — CID 111992761

IUPAC2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-3-7-20-13(24)11-23-9-4-12(5-10-23)22-14(19-2)21-8-6-15(16,17)18/h12H,3-11H2,1-2H3,(H,20,24)(H2,19,21,22)
InChIKeyXKPKQZPBUJUMIM-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.09
Rot. Bonds7

About 2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (PubChem CID 111992761) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
PubChem CID111992761
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC Name2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-3-7-20-13(24)11-23-9-4-12(5-10-23)22-14(19-2)21-8-6-15(16,17)18/h12H,3-11H2,1-2H3,(H,20,24)(H2,19,21,22)
InChIKeyXKPKQZPBUJUMIM-UHFFFAOYSA-N
XLogP1.09
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.09
H-Bond Donors ≤ 53
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-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (CID 111992761) is 2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The InChIKey is XKPKQZPBUJUMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-3-7-20-13(24)11-23-9-4-12(5-10-23)22-14(19-2)21-8-6-15(16,17)18/h12H,3-11H2,1-2H3,(H,20,24)(H2,19,21,22).
What are the key properties of 2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide has a molecular weight of 351.42 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 111992761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).