tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H31IN4O2 — CID 111884236

IUPACtert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H30N4O2.HI/c1-5-20-17(21-10-11-22-18(24)25-19(2,3)4)23-13-15-12-14-8-6-7-9-16(14)15;/h6-9,15H,5,10-13H2,1-4H3,(H,22,24)(H2,20,21,23);1H
InChIKeyNHJJBKABMLBFPP-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884236) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111884236
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Nametert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H30N4O2.HI/c1-5-20-17(21-10-11-22-18(24)25-19(2,3)4)23-13-15-12-14-8-6-7-9-16(14)15;/h6-9,15H,5,10-13H2,1-4H3,(H,22,24)(H2,20,21,23);1H
InChIKeyNHJJBKABMLBFPP-UHFFFAOYSA-N
XLogP3.02
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.02
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
CID 110913304
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
CID 111151570
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223188
tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886479
tert-butyl N-[1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730192
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401199
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945991
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111558810
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187821
tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884236) is tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC1Cc2ccccc21)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is NHJJBKABMLBFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-5-20-17(21-10-11-22-18(24)25-19(2,3)4)23-13-15-12-14-8-6-7-9-16(14)15;/h6-9,15H,5,10-13H2,1-4H3,(H,22,24)(H2,20,21,23);1H.
What are the key properties of tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).