N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C22H22ClN3O4 — CID 110596461

IUPACN-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCOCCN1C(=O)C(Nc2cccc(Cl)c2C)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C22H22ClN3O4/c1-13-17(23)5-4-6-18(13)25-20-19(21(28)26(22(20)29)11-12-30-3)15-7-9-16(10-8-15)24-14(2)27/h4-10,25H,11-12H2,1-3H3,(H,24,27)
InChIKeyNNSFCZMYKLWAHY-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.45
Rot. Bonds7

About N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110596461) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110596461
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC NameN-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCOCCN1C(=O)C(Nc2cccc(Cl)c2C)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C22H22ClN3O4/c1-13-17(23)5-4-6-18(13)25-20-19(21(28)26(22(20)29)11-12-30-3)15-7-9-16(10-8-15)24-14(2)27/h4-10,25H,11-12H2,1-3H3,(H,24,27)
InChIKeyNNSFCZMYKLWAHY-UHFFFAOYSA-N
XLogP3.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594589
N-[4-[1-(2-methoxyethyl)-2,5-dioxo-4-(4-pyrrolidin-1-ylanilino)pyrrol-3-yl]phenyl]acetamide
CID 110596455
N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596657
3-(3-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586413
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587918
1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589142
3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594725
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110596486
3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590935
N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562755
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599430
3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110584974

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110596461) is N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is COCCN1C(=O)C(Nc2cccc(Cl)c2C)=C(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is NNSFCZMYKLWAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-13-17(23)5-4-6-18(13)25-20-19(21(28)26(22(20)29)11-12-30-3)15-7-9-16(10-8-15)24-14(2)27/h4-10,25H,11-12H2,1-3H3,(H,24,27).
What are the key properties of N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 427.89 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).