tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C19H32ClIN4O3 — CID 111999152

IUPACtert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H31ClN4O3.HI/c1-5-21-17(22-11-6-12-23-18(26)27-19(2,3)4)24-13-16(25)14-7-9-15(20)10-8-14;/h7-10,16,25H,5-6,11-13H2,1-4H3,(H,23,26)(H2,21,22,24);1H
InChIKeyNJBPPMAKAJZHRN-UHFFFAOYSA-N
MW526.85 g/mol
LogP3.46
Rot. Bonds8

About tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111999152) has the molecular formula C19H32ClIN4O3 and a molecular weight of 526.85 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111999152
Molecular FormulaC19H32ClIN4O3
Molecular Weight526.85 g/mol
Exact Mass526.12
IUPAC Nametert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H31ClN4O3.HI/c1-5-21-17(22-11-6-12-23-18(26)27-19(2,3)4)24-13-16(25)14-7-9-15(20)10-8-14;/h7-10,16,25H,5-6,11-13H2,1-4H3,(H,23,26)(H2,21,22,24);1H
InChIKeyNJBPPMAKAJZHRN-UHFFFAOYSA-N
XLogP3.46
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.85
LogP ≤ 53.46
H-Bond Donors ≤ 54
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-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111999144
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999156
tert-butyl N-[3-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111999225
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999088
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111999099
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005756
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981656
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
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 109492952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111999152) is tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is NJBPPMAKAJZHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O3.HI/c1-5-21-17(22-11-6-12-23-18(26)27-19(2,3)4)24-13-16(25)14-7-9-15(20)10-8-14;/h7-10,16,25H,5-6,11-13H2,1-4H3,(H,23,26)(H2,21,22,24);1H.
What are the key properties of tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 526.85 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111999152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).