tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate

C21H37N5O3S — CID 111284839

IUPACtert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37N5O3S/c1-6-22-19(23-9-10-25(5)20(27)29-21(2,3)4)24-16-17(18-8-7-15-30-18)26-11-13-28-14-12-26/h7-8,15,17H,6,9-14,16H2,1-5H3,(H2,22,23,24)
InChIKeyMBAAWYDNSJERRA-UHFFFAOYSA-N
MW439.63 g/mol
LogP2.54
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 111284839) has the molecular formula C21H37N5O3S and a molecular weight of 439.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID111284839
Molecular FormulaC21H37N5O3S
Molecular Weight439.63 g/mol
Exact Mass439.26
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37N5O3S/c1-6-22-19(23-9-10-25(5)20(27)29-21(2,3)4)24-16-17(18-8-7-15-30-18)26-11-13-28-14-12-26/h7-8,15,17H,6,9-14,16H2,1-5H3,(H2,22,23,24)
InChIKeyMBAAWYDNSJERRA-UHFFFAOYSA-N
XLogP2.54
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-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

3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111284392
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111246993
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284536
methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-sulfamoylethyl)guanidine
CID 111284759
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111284436
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111284517
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284849
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283481
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-phenoxypropyl)guanidine
CID 111283759
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284704

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 111284839) is tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is MBAAWYDNSJERRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3S/c1-6-22-19(23-9-10-25(5)20(27)29-21(2,3)4)24-16-17(18-8-7-15-30-18)26-11-13-28-14-12-26/h7-8,15,17H,6,9-14,16H2,1-5H3,(H2,22,23,24).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 439.63 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111284839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).