tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate

C17H26F2N4O2 — CID 111903415

IUPACtert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1cc(F)ccc1F
InChIInChI=1S/C17H26F2N4O2/c1-17(2,3)25-16(24)23(5)9-8-21-15(20-4)22-11-12-10-13(18)6-7-14(12)19/h6-7,10H,8-9,11H2,1-5H3,(H2,20,21,22)
InChIKeyGJSFHYUMMZHYNH-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 111903415) has the molecular formula C17H26F2N4O2 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID111903415
Molecular FormulaC17H26F2N4O2
Molecular Weight356.42 g/mol
Exact Mass356.20
IUPAC Nametert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1cc(F)ccc1F
InChIInChI=1S/C17H26F2N4O2/c1-17(2,3)25-16(24)23(5)9-8-21-15(20-4)22-11-12-10-13(18)6-7-14(12)19/h6-7,10H,8-9,11H2,1-5H3,(H2,20,21,22)
InChIKeyGJSFHYUMMZHYNH-UHFFFAOYSA-N
XLogP2.50
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.50
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'}

Analyze tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111877935
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
tert-butyl N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111843669
tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111250006
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111903228
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111902137
tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111783622
tert-butyl N-cyclopropyl-N-[2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111216077
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111902871
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate
CID 51134937
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111903148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 111903415) is tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is GJSFHYUMMZHYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O2/c1-17(2,3)25-16(24)23(5)9-8-21-15(20-4)22-11-12-10-13(18)6-7-14(12)19/h6-7,10H,8-9,11H2,1-5H3,(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 356.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111903415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).