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

C19H31F2IN4O3 — CID 111865349

IUPACtert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H30F2N4O3.HI/c1-5-22-17(23-11-8-12-24-18(26)28-19(2,3)4)25-13-14-9-6-7-10-15(14)27-16(20)21;/h6-7,9-10,16H,5,8,11-13H2,1-4H3,(H,24,26)(H2,22,23,25);1H
InChIKeyAGCMFLGGJULZFC-UHFFFAOYSA-N
MW528.38 g/mol
LogP3.88
Rot. Bonds9

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

tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111865349) has the molecular formula C19H31F2IN4O3 and a molecular weight of 528.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111865349
Molecular FormulaC19H31F2IN4O3
Molecular Weight528.38 g/mol
Exact Mass528.14
IUPAC Nametert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H30F2N4O3.HI/c1-5-22-17(23-11-8-12-24-18(26)28-19(2,3)4)25-13-14-9-6-7-10-15(14)27-16(20)21;/h6-7,9-10,16H,5,8,11-13H2,1-4H3,(H,24,26)(H2,22,23,25);1H
InChIKeyAGCMFLGGJULZFC-UHFFFAOYSA-N
XLogP3.88
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 53.88
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'}

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Related Compounds

tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111714434
tert-butyl N-[3-[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887440
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383122
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111866136
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111175191
tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111374152
tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773523
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671354
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111865384
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111865091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111865349) is tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)F)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is AGCMFLGGJULZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O3.HI/c1-5-22-17(23-11-8-12-24-18(26)28-19(2,3)4)25-13-14-9-6-7-10-15(14)27-16(20)21;/h6-7,9-10,16H,5,8,11-13H2,1-4H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 528.38 g/mol, XLogP of 3.88, 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)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111865349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).