2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

C16H30F3N5O — CID 109376955

IUPAC2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-6-12(2)21-15(20-11-14(25)22(4)5)24-9-7-23(8-10-24)13(3)16(17,18)19/h12-13H,6-11H2,1-5H3,(H,20,21)
InChIKeyKJVOWNPGOKRYLA-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.39
Rot. Bonds5

About 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 109376955) has the molecular formula C16H30F3N5O and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
PubChem CID109376955
Molecular FormulaC16H30F3N5O
Molecular Weight365.44 g/mol
Exact Mass365.24
IUPAC Name2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-6-12(2)21-15(20-11-14(25)22(4)5)24-9-7-23(8-10-24)13(3)16(17,18)19/h12-13H,6-11H2,1-5H3,(H,20,21)
InChIKeyKJVOWNPGOKRYLA-UHFFFAOYSA-N
XLogP1.39
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.39
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 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (CID 109376955) is 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is KJVOWNPGOKRYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O/c1-6-12(2)21-15(20-11-14(25)22(4)5)24-9-7-23(8-10-24)13(3)16(17,18)19/h12-13H,6-11H2,1-5H3,(H,20,21).
What are the key properties of 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 365.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 109376955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).