tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate

C20H33N3O4S — CID 84557456

IUPACtert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCOc1ccc(C(CNC(=O)CSCCNC(=O)OC(C)(C)C)N(C)C)cc1
InChIInChI=1S/C20H33N3O4S/c1-20(2,3)27-19(25)21-11-12-28-14-18(24)22-13-17(23(4)5)15-7-9-16(26-6)10-8-15/h7-10,17H,11-14H2,1-6H3,(H,21,25)(H,22,24)
InChIKeyPGCMLXYETVSKBK-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.67
Rot. Bonds10

About tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84557456) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84557456
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Nametert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCOc1ccc(C(CNC(=O)CSCCNC(=O)OC(C)(C)C)N(C)C)cc1
InChIInChI=1S/C20H33N3O4S/c1-20(2,3)27-19(25)21-11-12-28-14-18(24)22-13-17(23(4)5)15-7-9-16(26-6)10-8-15/h7-10,17H,11-14H2,1-6H3,(H,21,25)(H,22,24)
InChIKeyPGCMLXYETVSKBK-UHFFFAOYSA-N
XLogP2.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate 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-[3-[[N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886094
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 2574368
tert-butyl N-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103390477
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
CID 84730391
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 41318325
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 45001828
N-[2-(dimethylamino)-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 45001416
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 46446864
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate (CID 84557456) is tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate is COc1ccc(C(CNC(=O)CSCCNC(=O)OC(C)(C)C)N(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is PGCMLXYETVSKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-20(2,3)27-19(25)21-11-12-28-14-18(24)22-13-17(23(4)5)15-7-9-16(26-6)10-8-15/h7-10,17H,11-14H2,1-6H3,(H,21,25)(H,22,24).
What are the key properties of tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 411.57 g/mol, XLogP of 2.67, 10 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-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84557456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).