tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate

C18H28N2O3S — CID 55973003

IUPACtert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)C(C)SC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3S/c1-7-20(17(22)23-18(3,4)5)12-14-10-8-9-11-15(14)19-16(21)13(2)24-6/h8-11,13H,7,12H2,1-6H3,(H,19,21)
InChIKeyDPNRNMBGFCODHQ-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate

tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate (PubChem CID 55973003) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
PubChem CID55973003
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nametert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)C(C)SC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3S/c1-7-20(17(22)23-18(3,4)5)12-14-10-8-9-11-15(14)19-16(21)13(2)24-6/h8-11,13H,7,12H2,1-6H3,(H,19,21)
InChIKeyDPNRNMBGFCODHQ-UHFFFAOYSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
tert-butyl N-ethyl-N-[[2-(pentan-2-ylamino)phenyl]methyl]carbamate
CID 107242570
tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242573
N,N-diethyl-2-(2-methylsulfanylpropanoylamino)benzamide
CID 47383171
tert-butyl N-[[2-[(2,5-difluorobenzoyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 55700706
tert-butyl N-ethyl-N-[[2-[[4-(methoxymethyl)benzoyl]amino]phenyl]methyl]carbamate
CID 55700705
tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
CID 55700391
tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 60557887
tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
CID 60557854
tert-butyl N-[[2-(1-chloroethoxycarbonylamino)phenyl]methyl]-N-pentan-3-ylcarbamate
CID 69277133
tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate
CID 55700260
tert-butyl N-ethyl-N-[[2-[3-(3-methoxyphenyl)propanoylamino]phenyl]methyl]carbamate
CID 60557825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate (CID 55973003) is tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate is CCN(Cc1ccccc1NC(=O)C(C)SC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate?
The InChIKey is DPNRNMBGFCODHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-7-20(17(22)23-18(3,4)5)12-14-10-8-9-11-15(14)19-16(21)13(2)24-6/h8-11,13H,7,12H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate has a molecular weight of 352.50 g/mol, XLogP of 4.13, 6 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-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 55973003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).