N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C15H29F3IN5O — CID 111499938

IUPACN-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CC1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-4-7-23-8-5-12(6-9-23)21-14(19-2)20-10-13(24)22(3)11-15(16,17)18;/h12H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyMDQFWPLPQJZKGO-UHFFFAOYSA-N
MW479.33 g/mol
LogP1.66
Rot. Bonds6

About N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111499938) has the molecular formula C15H29F3IN5O and a molecular weight of 479.33 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111499938
Molecular FormulaC15H29F3IN5O
Molecular Weight479.33 g/mol
Exact Mass479.14
IUPAC NameN-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CC1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-4-7-23-8-5-12(6-9-23)21-14(19-2)20-10-13(24)22(3)11-15(16,17)18;/h12H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyMDQFWPLPQJZKGO-UHFFFAOYSA-N
XLogP1.66
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111499938) is N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCCN1CCC(N/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CC1.I.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is MDQFWPLPQJZKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O.HI/c1-4-7-23-8-5-12(6-9-23)21-14(19-2)20-10-13(24)22(3)11-15(16,17)18;/h12H,4-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 479.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111499938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).