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

C15H28F3N5O — CID 111385422

IUPACN-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H28F3N5O/c1-14(2,3)22-12(24)8-21-13(19-4)20-7-11-5-6-23(9-11)10-15(16,17)18/h11H,5-10H2,1-4H3,(H,22,24)(H2,19,20,21)
InChIKeyTXIIZGFQDKEHOL-UHFFFAOYSA-N
MW351.42 g/mol
LogP0.95
Rot. Bonds5

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

N-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111385422) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111385422
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H28F3N5O/c1-14(2,3)22-12(24)8-21-13(19-4)20-7-11-5-6-23(9-11)10-15(16,17)18/h11H,5-10H2,1-4H3,(H,22,24)(H2,19,20,21)
InChIKeyTXIIZGFQDKEHOL-UHFFFAOYSA-N
XLogP0.95
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide (CID 111385422) is N-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1CCN(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]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is TXIIZGFQDKEHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-14(2,3)22-12(24)8-21-13(19-4)20-7-11-5-6-23(9-11)10-15(16,17)18/h11H,5-10H2,1-4H3,(H,22,24)(H2,19,20,21).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 351.42 g/mol, XLogP of 0.95, 5 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]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111385422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).