tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C20H35IN4O3 — CID 111999144

IUPACtert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-6-21-18(22-12-7-13-23-19(26)27-20(3,4)5)24-14-17(25)16-10-8-15(2)9-11-16;/h8-11,17,25H,6-7,12-14H2,1-5H3,(H,23,26)(H2,21,22,24);1H
InChIKeyADWPKWHSMOUAKM-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.12
Rot. Bonds8

About tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111999144) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111999144
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-6-21-18(22-12-7-13-23-19(26)27-20(3,4)5)24-14-17(25)16-10-8-15(2)9-11-16;/h8-11,17,25H,6-7,12-14H2,1-5H3,(H,23,26)(H2,21,22,24);1H
InChIKeyADWPKWHSMOUAKM-UHFFFAOYSA-N
XLogP3.12
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.12
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'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111999152
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999156
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-propylguanidine;hydroiodide
CID 111228170
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
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978695
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111999099
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate
CID 103781079
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388139
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-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111999144) is tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CC(O)c1ccc(C)cc1)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is ADWPKWHSMOUAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-6-21-18(22-12-7-13-23-19(26)27-20(3,4)5)24-14-17(25)16-10-8-15(2)9-11-16;/h8-11,17,25H,6-7,12-14H2,1-5H3,(H,23,26)(H2,21,22,24);1H.
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.12, 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-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111999144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).