N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

C15H29F3IN5O — CID 109378621

IUPACN-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-11(15(16,17)18)22-6-8-23(9-7-22)13(19-5)20-10-12(24)21-14(2,3)4;/h11H,6-10H2,1-5H3,(H,19,20)(H,21,24);1H
InChIKeyGLGGGCDNQWCPFY-UHFFFAOYSA-N
MW479.33 g/mol
LogP1.66
Rot. Bonds3

About N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 109378621) has the molecular formula C15H29F3IN5O and a molecular weight of 479.33 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID109378621
Molecular FormulaC15H29F3IN5O
Molecular Weight479.33 g/mol
Exact Mass479.14
IUPAC NameN-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-11(15(16,17)18)22-6-8-23(9-7-22)13(19-5)20-10-12(24)21-14(2,3)4;/h11H,6-10H2,1-5H3,(H,19,20)(H,21,24);1H
InChIKeyGLGGGCDNQWCPFY-UHFFFAOYSA-N
XLogP1.66
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 51.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 109378621) is N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is GLGGGCDNQWCPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O.HI/c1-11(15(16,17)18)22-6-8-23(9-7-22)13(19-5)20-10-12(24)21-14(2,3)4;/h11H,6-10H2,1-5H3,(H,19,20)(H,21,24);1H.
What are the key properties of N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 479.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 109378621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).