2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide

C14H26F3N5O — CID 109378634

IUPAC2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H26F3N5O/c1-4-5-19-12(23)10-20-13(18-3)22-8-6-21(7-9-22)11(2)14(15,16)17/h11H,4-10H2,1-3H3,(H,18,20)(H,19,23)
InChIKeyKDLSSBGKDFNGKY-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.66
Rot. Bonds5

About 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide

2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide (PubChem CID 109378634) has the molecular formula C14H26F3N5O and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide
PubChem CID109378634
Molecular FormulaC14H26F3N5O
Molecular Weight337.39 g/mol
Exact Mass337.21
IUPAC Name2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H26F3N5O/c1-4-5-19-12(23)10-20-13(18-3)22-8-6-21(7-9-22)11(2)14(15,16)17/h11H,4-10H2,1-3H3,(H,18,20)(H,19,23)
InChIKeyKDLSSBGKDFNGKY-UHFFFAOYSA-N
XLogP0.66
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide (CID 109378634) is 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide?
The InChIKey is KDLSSBGKDFNGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O/c1-4-5-19-12(23)10-20-13(18-3)22-8-6-21(7-9-22)11(2)14(15,16)17/h11H,4-10H2,1-3H3,(H,18,20)(H,19,23).
What are the key properties of 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide?
2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide has a molecular weight of 337.39 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 109378634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).