3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide

C17H25BrN2O4 — CID 168944808

IUPAC3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1cc(CCNC(=O)CC(C)(C)NC(C)=O)c(OC)cc1Br
InChIInChI=1S/C17H25BrN2O4/c1-11(21)20-17(2,3)10-16(22)19-7-6-12-8-15(24-5)13(18)9-14(12)23-4/h8-9H,6-7,10H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyOWLCKMTXEIHLOA-UHFFFAOYSA-N
MW401.30 g/mol
LogP2.43
Rot. Bonds8

About 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide

3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 168944808) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
PubChem CID168944808
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Name3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1cc(CCNC(=O)CC(C)(C)NC(C)=O)c(OC)cc1Br
InChIInChI=1S/C17H25BrN2O4/c1-11(21)20-17(2,3)10-16(22)19-7-6-12-8-15(24-5)13(18)9-14(12)23-4/h8-9H,6-7,10H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyOWLCKMTXEIHLOA-UHFFFAOYSA-N
XLogP2.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
N-[2-(5-acetamido-2-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 110790393
tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
CID 168944888
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate
CID 168944732
3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 115155049
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate
CID 168944737

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide (CID 168944808) is 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide is COc1cc(CCNC(=O)CC(C)(C)NC(C)=O)c(OC)cc1Br.
What is the InChIKey of 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide?
The InChIKey is OWLCKMTXEIHLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-11(21)20-17(2,3)10-16(22)19-7-6-12-8-15(24-5)13(18)9-14(12)23-4/h8-9H,6-7,10H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide?
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 401.30 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 168944808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).