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

C20H35IN4O3 — CID 109417667

IUPACtert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-6-21-17(22-13-10-14-23-18(25)27-19(2,3)4)24-15-20(5,26)16-11-8-7-9-12-16;/h7-9,11-12,26H,6,10,13-15H2,1-5H3,(H,23,25)(H2,21,22,24);1H
InChIKeyGSWOOYYFVCVPIG-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.98
Rot. Bonds8

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

tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 109417667) 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-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID109417667
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-6-21-17(22-13-10-14-23-18(25)27-19(2,3)4)24-15-20(5,26)16-11-8-7-9-12-16;/h7-9,11-12,26H,6,10,13-15H2,1-5H3,(H,23,25)(H2,21,22,24);1H
InChIKeyGSWOOYYFVCVPIG-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 109418413
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
CID 109418578
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 109417678
tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109417286
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109418553
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine
CID 109417712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 109417667) is tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is GSWOOYYFVCVPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-6-21-17(22-13-10-14-23-18(25)27-19(2,3)4)24-15-20(5,26)16-11-8-7-9-12-16;/h7-9,11-12,26H,6,10,13-15H2,1-5H3,(H,23,25)(H2,21,22,24);1H.
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.98, 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-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 109417667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).