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

C14H28F3N5O — CID 111384611

IUPACN-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC(=O)NC(C)(C)C
InChIInChI=1S/C14H28F3N5O/c1-13(2,3)21-11(23)9-20-12(18-4)19-7-6-8-22(5)10-14(15,16)17/h6-10H2,1-5H3,(H,21,23)(H2,18,19,20)
InChIKeyXAIDVFHKWMDVOW-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.95
Rot. Bonds7

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

N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide (PubChem CID 111384611) has the molecular formula C14H28F3N5O and a molecular weight of 339.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide
PubChem CID111384611
Molecular FormulaC14H28F3N5O
Molecular Weight339.41 g/mol
Exact Mass339.22
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC(=O)NC(C)(C)C
InChIInChI=1S/C14H28F3N5O/c1-13(2,3)21-11(23)9-20-12(18-4)19-7-6-8-22(5)10-14(15,16)17/h6-10H2,1-5H3,(H,21,23)(H2,18,19,20)
InChIKeyXAIDVFHKWMDVOW-UHFFFAOYSA-N
XLogP0.95
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide (CID 111384611) is N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide is C/N=C(\NCCCN(C)CC(F)(F)F)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide?
The InChIKey is XAIDVFHKWMDVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N5O/c1-13(2,3)21-11(23)9-20-12(18-4)19-7-6-8-22(5)10-14(15,16)17/h6-10H2,1-5H3,(H,21,23)(H2,18,19,20).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide has a molecular weight of 339.41 g/mol, XLogP of 0.95, 7 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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).