tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate

C21H34N2O5S — CID 84557364

IUPACtert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCOc1ccc(CCNC(=O)CSCCNC(=O)OC(C)(C)C)cc1OCC
InChIInChI=1S/C21H34N2O5S/c1-6-26-17-9-8-16(14-18(17)27-7-2)10-11-22-19(24)15-29-13-12-23-20(25)28-21(3,4)5/h8-9,14H,6-7,10-13,15H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyAPZLOSMJZNUZKK-UHFFFAOYSA-N
MW426.58 g/mol
LogP3.40
Rot. Bonds12

About tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84557364) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84557364
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Nametert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCOc1ccc(CCNC(=O)CSCCNC(=O)OC(C)(C)C)cc1OCC
InChIInChI=1S/C21H34N2O5S/c1-6-26-17-9-8-16(14-18(17)27-7-2)10-11-22-19(24)15-29-13-12-23-20(25)28-21(3,4)5/h8-9,14H,6-7,10-13,15H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyAPZLOSMJZNUZKK-UHFFFAOYSA-N
XLogP3.40
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 3440656
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 40903482
N-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 46612313
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 38006736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate (CID 84557364) is tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate is CCOc1ccc(CCNC(=O)CSCCNC(=O)OC(C)(C)C)cc1OCC.
What is the InChIKey of tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is APZLOSMJZNUZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-6-26-17-9-8-16(14-18(17)27-7-2)10-11-22-19(24)15-29-13-12-23-20(25)28-21(3,4)5/h8-9,14H,6-7,10-13,15H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 426.58 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84557364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).