2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H31F3IN5O — CID 109377360

IUPAC2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-5-6-7-20-15(21-12-14(25)22(3)4)24-10-8-23(9-11-24)13(2)16(17,18)19;/h13H,5-12H2,1-4H3,(H,20,21);1H
InChIKeyPRKIQGQLVBSONY-UHFFFAOYSA-N
MW493.36 g/mol
LogP2.01
Rot. Bonds6

About 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 109377360) has the molecular formula C16H31F3IN5O and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID109377360
Molecular FormulaC16H31F3IN5O
Molecular Weight493.36 g/mol
Exact Mass493.15
IUPAC Name2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-5-6-7-20-15(21-12-14(25)22(3)4)24-10-8-23(9-11-24)13(2)16(17,18)19;/h13H,5-12H2,1-4H3,(H,20,21);1H
InChIKeyPRKIQGQLVBSONY-UHFFFAOYSA-N
XLogP2.01
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 109377360) is 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PRKIQGQLVBSONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O.HI/c1-5-6-7-20-15(21-12-14(25)22(3)4)24-10-8-23(9-11-24)13(2)16(17,18)19;/h13H,5-12H2,1-4H3,(H,20,21);1H.
What are the key properties of 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 493.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 109377360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).