tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate

C20H36N4O3S — CID 109419256

IUPACtert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H36N4O3S/c1-8-21-17(23-13-20(7,26)16-10-9-11-28-16)22-12-15(14(2)3)24-18(25)27-19(4,5)6/h9-11,14-15,26H,8,12-13H2,1-7H3,(H,24,25)(H2,21,22,23)
InChIKeyBPQGKXNMVHJJMS-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.06
Rot. Bonds8

About tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 109419256) has the molecular formula C20H36N4O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
PubChem CID109419256
Molecular FormulaC20H36N4O3S
Molecular Weight412.60 g/mol
Exact Mass412.25
IUPAC Nametert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H36N4O3S/c1-8-21-17(23-13-20(7,26)16-10-9-11-28-16)22-12-15(14(2)3)24-18(25)27-19(4,5)6/h9-11,14-15,26H,8,12-13H2,1-7H3,(H,24,25)(H2,21,22,23)
InChIKeyBPQGKXNMVHJJMS-UHFFFAOYSA-N
XLogP3.06
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 109420322
1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419270
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 109419280
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111581756
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420078
1-[2-(dimethylamino)-3-ethylpentyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420357
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581755
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109420090
N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109419311
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418652
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate (CID 109419256) is tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate is CCN/C(=N\CC(C)(O)c1cccs1)NCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is BPQGKXNMVHJJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3S/c1-8-21-17(23-13-20(7,26)16-10-9-11-28-16)22-12-15(14(2)3)24-18(25)27-19(4,5)6/h9-11,14-15,26H,8,12-13H2,1-7H3,(H,24,25)(H2,21,22,23).
What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 412.60 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 109419256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).