tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate

C20H34N4O3 — CID 109409475

IUPACtert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-6-21-18(22-12-13-24(5)19(26)27-20(2,3)4)23-14-17(15-25)16-10-8-7-9-11-16/h7-11,17,25H,6,12-15H2,1-5H3,(H2,21,22,23)
InChIKeyAEKPMWXMBWFQGJ-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.18
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 109409475) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID109409475
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-6-21-18(22-12-13-24(5)19(26)27-20(2,3)4)23-14-17(15-25)16-10-8-7-9-11-16/h7-11,17,25H,6,12-15H2,1-5H3,(H2,21,22,23)
InChIKeyAEKPMWXMBWFQGJ-UHFFFAOYSA-N
XLogP2.18
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109409688
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111665115
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 109407967
tert-butyl N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111179663
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408977
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410711
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 109409494
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885
tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111631924
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 109409475) is tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate is CCN/C(=N\CC(CO)c1ccccc1)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is AEKPMWXMBWFQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-6-21-18(22-12-13-24(5)19(26)27-20(2,3)4)23-14-17(15-25)16-10-8-7-9-11-16/h7-11,17,25H,6,12-15H2,1-5H3,(H2,21,22,23).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 378.52 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 109409475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).