tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate

C21H28N2O3S — CID 55700260

IUPACtert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)CCc1ccsc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O3S/c1-5-23(20(25)26-21(2,3)4)14-17-8-6-7-9-18(17)22-19(24)11-10-16-12-13-27-15-16/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H,22,24)
InChIKeyZFSAXCRKAUQGIQ-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.08
Rot. Bonds7

About tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate

tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate (PubChem CID 55700260) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate
PubChem CID55700260
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Nametert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)CCc1ccsc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O3S/c1-5-23(20(25)26-21(2,3)4)14-17-8-6-7-9-18(17)22-19(24)11-10-16-12-13-27-15-16/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H,22,24)
InChIKeyZFSAXCRKAUQGIQ-UHFFFAOYSA-N
XLogP5.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]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-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
CID 60557854
tert-butyl N-ethyl-N-[[2-[3-(3-methoxyphenyl)propanoylamino]phenyl]methyl]carbamate
CID 60557825
tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
CID 55700391
tert-butyl N-ethyl-N-[[2-[[4-(methoxymethyl)benzoyl]amino]phenyl]methyl]carbamate
CID 55700705
tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 60557887
tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
CID 55973003
N-(2-ethylphenyl)-2-thiophen-3-ylacetamide
CID 7750935
tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242573
tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate
CID 55972361
tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate
CID 55700415
tert-butyl N-[[2-[(2,5-difluorobenzoyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 55700706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate (CID 55700260) is tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate is CCN(Cc1ccccc1NC(=O)CCc1ccsc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate?
The InChIKey is ZFSAXCRKAUQGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-5-23(20(25)26-21(2,3)4)14-17-8-6-7-9-18(17)22-19(24)11-10-16-12-13-27-15-16/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate has a molecular weight of 388.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 55700260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).