2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide

C15H28F3N5O — CID 109379126

IUPAC2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-4-6-20-13(24)11-21-14(19-5-2)23-9-7-22(8-10-23)12(3)15(16,17)18/h12H,4-11H2,1-3H3,(H,19,21)(H,20,24)
InChIKeyNTOJWTZJKLJILZ-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.05
Rot. Bonds6

About 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide

2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide (PubChem CID 109379126) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide
PubChem CID109379126
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC Name2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-4-6-20-13(24)11-21-14(19-5-2)23-9-7-22(8-10-23)12(3)15(16,17)18/h12H,4-11H2,1-3H3,(H,19,21)(H,20,24)
InChIKeyNTOJWTZJKLJILZ-UHFFFAOYSA-N
XLogP1.05
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.05
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-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide?
The IUPAC name of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide (CID 109379126) is 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide?
The canonical SMILES for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide is CCCNC(=O)C/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide?
The InChIKey is NTOJWTZJKLJILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-4-6-20-13(24)11-21-14(19-5-2)23-9-7-22(8-10-23)12(3)15(16,17)18/h12H,4-11H2,1-3H3,(H,19,21)(H,20,24).
What are the key properties of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide?
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide has a molecular weight of 351.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylacetamide is sourced from PubChem (CID 109379126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).