tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C16H33F3IN5O2 — CID 111885118

IUPACtert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H32F3N5O2.HI/c1-6-20-13(21-8-7-11-24(5)12-16(17,18)19)22-9-10-23-14(25)26-15(2,3)4;/h6-12H2,1-5H3,(H,23,25)(H2,20,21,22);1H
InChIKeyBXIINPHUBDHIBW-UHFFFAOYSA-N
MW511.37 g/mol
LogP2.57
Rot. Bonds9

About tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111885118) has the molecular formula C16H33F3IN5O2 and a molecular weight of 511.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111885118
Molecular FormulaC16H33F3IN5O2
Molecular Weight511.37 g/mol
Exact Mass511.16
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H32F3N5O2.HI/c1-6-20-13(21-8-7-11-24(5)12-16(17,18)19)22-9-10-23-14(25)26-15(2,3)4;/h6-12H2,1-5H3,(H,23,25)(H2,20,21,22);1H
InChIKeyBXIINPHUBDHIBW-UHFFFAOYSA-N
XLogP2.57
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111885118) is tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is BXIINPHUBDHIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5O2.HI/c1-6-20-13(21-8-7-11-24(5)12-16(17,18)19)22-9-10-23-14(25)26-15(2,3)4;/h6-12H2,1-5H3,(H,23,25)(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 511.37 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111885118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).