N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide

C21H21ClN2O4 — CID 31643906

IUPACN-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)N(C)CCOc1cccc(Cl)c1)C2=O
InChIInChI=1S/C21H21ClN2O4/c1-14-6-7-17-18(12-14)21(27)24(20(17)26)9-8-19(25)23(2)10-11-28-16-5-3-4-15(22)13-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyZVPKLSXGEMYZHB-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.17
Rot. Bonds7

About N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide

N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 31643906) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID31643906
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)N(C)CCOc1cccc(Cl)c1)C2=O
InChIInChI=1S/C21H21ClN2O4/c1-14-6-7-17-18(12-14)21(27)24(20(17)26)9-8-19(25)23(2)10-11-28-16-5-3-4-15(22)13-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyZVPKLSXGEMYZHB-UHFFFAOYSA-N
XLogP3.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyltetrazol-1-yl)propanamide
CID 131936026
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 30279170
N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
CID 39169946
3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 54875471
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 55439817
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013
5-amino-N-[2-(3-chlorophenoxy)ethyl]-N,4-dimethylpentanamide
CID 82011724
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
3-amino-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide;hydrochloride
CID 119274543

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide (CID 31643906) is N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide is Cc1ccc2c(c1)C(=O)N(CCC(=O)N(C)CCOc1cccc(Cl)c1)C2=O.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is ZVPKLSXGEMYZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14-6-7-17-18(12-14)21(27)24(20(17)26)9-8-19(25)23(2)10-11-28-16-5-3-4-15(22)13-16/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 400.86 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 31643906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).