tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate

C17H26N2O5 — CID 113061339

IUPACtert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate
SMILESCOc1ccc(N(CCNC(=O)OC(C)(C)C)C(C)=O)cc1OC
InChIInChI=1S/C17H26N2O5/c1-12(20)19(10-9-18-16(21)24-17(2,3)4)13-7-8-14(22-5)15(11-13)23-6/h7-8,11H,9-10H2,1-6H3,(H,18,21)
InChIKeyAKMDJRNVKZUIRP-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.58
Rot. Bonds6

About tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate

tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate (PubChem CID 113061339) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate
PubChem CID113061339
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate
SMILESCOc1ccc(N(CCNC(=O)OC(C)(C)C)C(C)=O)cc1OC
InChIInChI=1S/C17H26N2O5/c1-12(20)19(10-9-18-16(21)24-17(2,3)4)13-7-8-14(22-5)15(11-13)23-6/h7-8,11H,9-10H2,1-6H3,(H,18,21)
InChIKeyAKMDJRNVKZUIRP-UHFFFAOYSA-N
XLogP2.58
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060024
N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]-3,4-dimethylbenzamide
CID 113061310
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526
N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]-2-fluorobenzamide
CID 113061304
N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]-2-(4-fluorophenyl)acetamide
CID 113061315
tert-butyl N-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576972
tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
CID 113064370
N-(2-aminoethyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 28769902
methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate
CID 113063574
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3,4-dimethoxybenzamide
CID 113064623
2-(N-acetyl-3,4-dimethoxyanilino)-N-tert-butylacetamide
CID 113174873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate (CID 113061339) is tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate is COc1ccc(N(CCNC(=O)OC(C)(C)C)C(C)=O)cc1OC.
What is the InChIKey of tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate?
The InChIKey is AKMDJRNVKZUIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-12(20)19(10-9-18-16(21)24-17(2,3)4)13-7-8-14(22-5)15(11-13)23-6/h7-8,11H,9-10H2,1-6H3,(H,18,21).
What are the key properties of tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate?
tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate has a molecular weight of 338.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate is sourced from PubChem (CID 113061339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).