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

C20H33N3O3S — CID 84553604

IUPACtert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)CSCCNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C20H33N3O3S/c1-7-23(8-2)16-9-10-17(15(3)13-16)22-18(24)14-27-12-11-21-19(25)26-20(4,5)6/h9-10,13H,7-8,11-12,14H2,1-6H3,(H,21,25)(H,22,24)
InChIKeyONVFIMUWBJKQKT-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.04
Rot. Bonds9

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

tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84553604) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84553604
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Nametert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)CSCCNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C20H33N3O3S/c1-7-23(8-2)16-9-10-17(15(3)13-16)22-18(24)14-27-12-11-21-19(25)26-20(4,5)6/h9-10,13H,7-8,11-12,14H2,1-6H3,(H,21,25)(H,22,24)
InChIKeyONVFIMUWBJKQKT-UHFFFAOYSA-N
XLogP4.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-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-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001690
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553736
tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553647
ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553630
2-(4-chlorophenyl)sulfanyl-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 1298372
tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553641
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230
N-[4-(diethylamino)-2-methylphenyl]-2-(3,4-dimethylanilino)acetamide
CID 109007443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate (CID 84553604) is tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate is CCN(CC)c1ccc(NC(=O)CSCCNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is ONVFIMUWBJKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-7-23(8-2)16-9-10-17(15(3)13-16)22-18(24)14-27-12-11-21-19(25)26-20(4,5)6/h9-10,13H,7-8,11-12,14H2,1-6H3,(H,21,25)(H,22,24).
What are the key properties of tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 395.57 g/mol, XLogP of 4.04, 9 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-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84553604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).