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

C20H36N4O3S — CID 109420322

IUPACtert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N4O3S/c1-8-21-17(23-14-20(6,26)16-10-9-11-28-16)22-12-15(2)13-24(7)18(25)27-19(3,4)5/h9-11,15,26H,8,12-14H2,1-7H3,(H2,21,22,23)
InChIKeyQDIZXGSNTBIUQT-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.01
Rot. Bonds8

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

tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 109420322) has the molecular formula C20H36N4O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID109420322
Molecular FormulaC20H36N4O3S
Molecular Weight412.60 g/mol
Exact Mass412.25
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N4O3S/c1-8-21-17(23-14-20(6,26)16-10-9-11-28-16)22-12-15(2)13-24(7)18(25)27-19(3,4)5/h9-11,15,26H,8,12-14H2,1-7H3,(H2,21,22,23)
InChIKeyQDIZXGSNTBIUQT-UHFFFAOYSA-N
XLogP3.01
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 109419256
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 109419280
1-[2-(dimethylamino)-3-ethylpentyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420357
1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419270
tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779263
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 109419597
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109419600
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420078
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109420090
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418959

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate (CID 109420322) is tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate is CCN/C(=N\CC(C)(O)c1cccs1)NCC(C)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is QDIZXGSNTBIUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3S/c1-8-21-17(23-14-20(6,26)16-10-9-11-28-16)22-12-15(2)13-24(7)18(25)27-19(3,4)5/h9-11,15,26H,8,12-14H2,1-7H3,(H2,21,22,23).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 412.60 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 109420322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).