N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide

C15H28F3N5O — CID 109376967

IUPACN,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-5-6-19-14(20-11-13(24)21(3)4)23-9-7-22(8-10-23)12(2)15(16,17)18/h12H,5-11H2,1-4H3,(H,19,20)
InChIKeyXXICWNPTYVJPKZ-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.00
Rot. Bonds5

About N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide

N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide (PubChem CID 109376967) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
PubChem CID109376967
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC NameN,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-5-6-19-14(20-11-13(24)21(3)4)23-9-7-22(8-10-23)12(2)15(16,17)18/h12H,5-11H2,1-4H3,(H,19,20)
InChIKeyXXICWNPTYVJPKZ-UHFFFAOYSA-N
XLogP1.00
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.00
H-Bond Donors ≤ 51
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 N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide (CID 109376967) is N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide is CCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The InChIKey is XXICWNPTYVJPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-5-6-19-14(20-11-13(24)21(3)4)23-9-7-22(8-10-23)12(2)15(16,17)18/h12H,5-11H2,1-4H3,(H,19,20).
What are the key properties of N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide has a molecular weight of 351.42 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 109376967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).