N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide

C14H26F3N5O — CID 111382897

IUPACN-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O/c1-13(2,3)21-11(23)7-19-12(18-4)20-10-5-6-22(8-10)9-14(15,16)17/h10H,5-9H2,1-4H3,(H,21,23)(H2,18,19,20)
InChIKeyBLNBSMIRYCZDSD-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.70
Rot. Bonds4

About N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide (PubChem CID 111382897) has the molecular formula C14H26F3N5O and a molecular weight of 337.39 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide
PubChem CID111382897
Molecular FormulaC14H26F3N5O
Molecular Weight337.39 g/mol
Exact Mass337.21
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O/c1-13(2,3)21-11(23)7-19-12(18-4)20-10-5-6-22(8-10)9-14(15,16)17/h10H,5-9H2,1-4H3,(H,21,23)(H2,18,19,20)
InChIKeyBLNBSMIRYCZDSD-UHFFFAOYSA-N
XLogP0.70
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.70
H-Bond Donors ≤ 53
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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Related Compounds

N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377744
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377745
N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 109378621
N-tert-butyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109378622
N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379216
1-[2-(2,5-Dioxoimidazolidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471493
N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 109471861
N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109642826
N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide
CID 109642827
N-ethyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 109642944
N-ethyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 109642945
N'-methyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 109643712

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide (CID 111382897) is N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide?
The InChIKey is BLNBSMIRYCZDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O/c1-13(2,3)21-11(23)7-19-12(18-4)20-10-5-6-22(8-10)9-14(15,16)17/h10H,5-9H2,1-4H3,(H,21,23)(H2,18,19,20).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide has a molecular weight of 337.39 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111382897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).