tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C19H30F3IN4O3 — CID 111714434

IUPACtert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1c(F)cccc1OC(F)F)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H29F3N4O3.HI/c1-5-23-17(24-10-7-11-25-18(27)29-19(2,3)4)26-12-13-14(20)8-6-9-15(13)28-16(21)22;/h6,8-9,16H,5,7,10-12H2,1-4H3,(H,25,27)(H2,23,24,26);1H
InChIKeyGMJVCKWDOFKSLT-UHFFFAOYSA-N
MW546.37 g/mol
LogP4.01
Rot. Bonds9

About tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111714434) has the molecular formula C19H30F3IN4O3 and a molecular weight of 546.37 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111714434
Molecular FormulaC19H30F3IN4O3
Molecular Weight546.37 g/mol
Exact Mass546.13
IUPAC Nametert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1c(F)cccc1OC(F)F)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H29F3N4O3.HI/c1-5-23-17(24-10-7-11-25-18(27)29-19(2,3)4)26-12-13-14(20)8-6-9-15(13)28-16(21)22;/h6,8-9,16H,5,7,10-12H2,1-4H3,(H,25,27)(H2,23,24,26);1H
InChIKeyGMJVCKWDOFKSLT-UHFFFAOYSA-N
XLogP4.01
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.37
LogP ≤ 54.01
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-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]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

Related Compounds

tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111865349
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 111498110
tert-butyl N-[3-[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887440
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111714165
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111854569
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547364
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
CID 111758008
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111757998
tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887417

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111714434) is tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\Cc1c(F)cccc1OC(F)F)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is GMJVCKWDOFKSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O3.HI/c1-5-23-17(24-10-7-11-25-18(27)29-19(2,3)4)26-12-13-14(20)8-6-9-15(13)28-16(21)22;/h6,8-9,16H,5,7,10-12H2,1-4H3,(H,25,27)(H2,23,24,26);1H.
What are the key properties of tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 546.37 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111714434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).