tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate

C19H30N2O4S — CID 84553731

IUPACtert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCCCOc1ccc(NC(=O)CSCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O4S/c1-5-6-12-24-16-9-7-15(8-10-16)21-17(22)14-26-13-11-20-18(23)25-19(2,3)4/h7-10H,5-6,11-14H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyIVBKLDRSJASQFX-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.06
Rot. Bonds10

About tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84553731) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84553731
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Nametert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCCCOc1ccc(NC(=O)CSCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O4S/c1-5-6-12-24-16-9-7-15(8-10-16)21-17(22)14-26-13-11-20-18(23)25-19(2,3)4/h7-10H,5-6,11-14H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyIVBKLDRSJASQFX-UHFFFAOYSA-N
XLogP4.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate
CID 84561111
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
CID 650071
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861
2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594
tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
CID 107243405
tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate
CID 141366861
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553630
N-(4-butoxyphenyl)butanamide
CID 4939679
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate (CID 84553731) is tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate is CCCCOc1ccc(NC(=O)CSCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is IVBKLDRSJASQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-5-6-12-24-16-9-7-15(8-10-16)21-17(22)14-26-13-11-20-18(23)25-19(2,3)4/h7-10H,5-6,11-14H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 382.53 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84553731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).