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

C15H28F3N5O — CID 109378622

IUPACN-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/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)
InChIKeyNCBOESVDILQLBP-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.04
Rot. Bonds3

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

N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide (PubChem CID 109378622) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 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.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
PubChem CID109378622
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC NameN-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/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)
InChIKeyNCBOESVDILQLBP-UHFFFAOYSA-N
XLogP1.04
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.04
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 N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide (CID 109378622) is N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide.
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?
The canonical SMILES for N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.
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?
The InChIKey is NCBOESVDILQLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/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).
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?
N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide has a molecular weight of 351.42 g/mol, XLogP of 1.04, 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 is sourced from PubChem (CID 109378622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).