[1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol

C18H28Cl2N2O4 — CID 70405395

IUPAC[1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol
SMILESCC(=O)Nc1c(Cl)cc(C(CNC(C)(C)C)OC(C)=O)cc1Cl.CCO
InChIInChI=1S/C16H22Cl2N2O3.C2H6O/c1-9(21)20-15-12(17)6-11(7-13(15)18)14(23-10(2)22)8-19-16(3,4)5;1-2-3/h6-7,14,19H,8H2,1-5H3,(H,20,21);3H,2H2,1H3
InChIKeyFBRVGGAGSSORLE-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.94
Rot. Bonds5

About [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol

[1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol (PubChem CID 70405395) has the molecular formula C18H28Cl2N2O4 and a molecular weight of 407.34 g/mol. Its IUPAC name is [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol.

Molecular Properties

Compound Name[1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol
PubChem CID70405395
Molecular FormulaC18H28Cl2N2O4
Molecular Weight407.34 g/mol
Exact Mass406.14
IUPAC Name[1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol
SMILESCC(=O)Nc1c(Cl)cc(C(CNC(C)(C)C)OC(C)=O)cc1Cl.CCO
InChIInChI=1S/C16H22Cl2N2O3.C2H6O/c1-9(21)20-15-12(17)6-11(7-13(15)18)14(23-10(2)22)8-19-16(3,4)5;1-2-3/h6-7,14,19H,8H2,1-5H3,(H,20,21);3H,2H2,1H3
InChIKeyFBRVGGAGSSORLE-UHFFFAOYSA-N
XLogP3.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol 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

[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
ethyl N-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]carbamate;hydrochloride
CID 12861514
N-[2,6-dichloro-4-[2-(diethylamino)-1-hydroxyethyl]phenyl]acetamide
CID 163984215
1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea
CID 12861527
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
CID 52933040
N-(4-bromo-2,6-dichlorophenyl)acetamide
CID 12622270
N-[2-(3-chlorophenyl)-2-(4-methylpentan-2-yloxy)ethyl]-2-methylpropan-2-amine
CID 63476220
methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate
CID 12861510
N-(4-bromo-2,6-dichlorophenyl)-3-(tert-butylamino)propanamide
CID 54928480
N-(2,4-ditert-butyl-6-chlorophenyl)acetamide
CID 12858544

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol?
The IUPAC name of [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol (CID 70405395) is [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol.
What is the SMILES notation for [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol?
The canonical SMILES for [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol is CC(=O)Nc1c(Cl)cc(C(CNC(C)(C)C)OC(C)=O)cc1Cl.CCO.
What is the InChIKey of [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol?
The InChIKey is FBRVGGAGSSORLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3.C2H6O/c1-9(21)20-15-12(17)6-11(7-13(15)18)14(23-10(2)22)8-19-16(3,4)5;1-2-3/h6-7,14,19H,8H2,1-5H3,(H,20,21);3H,2H2,1H3.
What are the key properties of [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol?
[1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol has a molecular weight of 407.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamido-3,5-dichlorophenyl)-2-(tert-butylamino)ethyl] acetate;ethanol is sourced from PubChem (CID 70405395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).