N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide

C21H21ClN2O4 — CID 30279170

IUPACN-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21ClN2O4/c1-23(13-14-28-16-10-8-15(22)9-11-16)19(25)7-4-12-24-20(26)17-5-2-3-6-18(17)21(24)27/h2-3,5-6,8-11H,4,7,12-14H2,1H3
InChIKeyULYYQPWDPJPKQY-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.25
Rot. Bonds8

About N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide

N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide (PubChem CID 30279170) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
PubChem CID30279170
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21ClN2O4/c1-23(13-14-28-16-10-8-15(22)9-11-16)19(25)7-4-12-24-20(26)17-5-2-3-6-18(17)21(24)27/h2-3,5-6,8-11H,4,7,12-14H2,1H3
InChIKeyULYYQPWDPJPKQY-UHFFFAOYSA-N
XLogP3.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.25
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

2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
N-[2-(4-chlorophenoxy)ethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methylbutanamide
CID 47008586
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-(methylamino)butanamide
CID 54868859
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18136969
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 31643906
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
3-(2-aminophenyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpropanamide
CID 120608115
N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 26731693
4-(1,3-dioxoisoindol-2-yl)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylbutanamide
CID 110291134
N-(4-chlorophenyl)sulfonyl-6-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)hexanamide
CID 19219104
2-bromo-N-[2-(4-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 115649486

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide (CID 30279170) is N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide is CN(CCOc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The InChIKey is ULYYQPWDPJPKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-23(13-14-28-16-10-8-15(22)9-11-16)19(25)7-4-12-24-20(26)17-5-2-3-6-18(17)21(24)27/h2-3,5-6,8-11H,4,7,12-14H2,1H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide has a molecular weight of 400.86 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide is sourced from PubChem (CID 30279170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).