N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide

C22H23N3O6 — CID 110562716

IUPACN-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide
SMILESCOc1cc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(C)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H23N3O6/c1-12(26)23-14-8-6-13(7-9-14)18-19(22(28)25(2)21(18)27)24-15-10-16(29-3)20(31-5)17(11-15)30-4/h6-11,24H,1-5H3,(H,23,26)
InChIKeyHBVDUCIVSUBTGF-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.49
Rot. Bonds7

About N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide

N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide (PubChem CID 110562716) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide
PubChem CID110562716
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide
SMILESCOc1cc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(C)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H23N3O6/c1-12(26)23-14-8-6-13(7-9-14)18-19(22(28)25(2)21(18)27)24-15-10-16(29-3)20(31-5)17(11-15)30-4/h6-11,24H,1-5H3,(H,23,26)
InChIKeyHBVDUCIVSUBTGF-UHFFFAOYSA-N
XLogP2.49
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-chloro-4-methoxyanilino)-1-methyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596437
N-[4-[4-(2-ethoxyanilino)-1-methyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596436
N-[4-[4-(5-chloro-2-methylanilino)-1-methyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596439
N-[4-[[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]amino]phenyl]acetamide
CID 24879331
N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596723
methyl N-[4-(3,4,5-trimethoxyanilino)phenyl]carbamate
CID 112989491
3-(3,4-dimethylphenyl)-1-pentyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110548797
3-(4-propan-2-yloxyphenyl)-1-propyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110575183
1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110573092
3-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
CID 46185200
N-(4-acetamidophenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 109010044
3-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110543913

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide (CID 110562716) is N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide is COc1cc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(C)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide?
The InChIKey is HBVDUCIVSUBTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-12(26)23-14-8-6-13(7-9-14)18-19(22(28)25(2)21(18)27)24-15-10-16(29-3)20(31-5)17(11-15)30-4/h6-11,24H,1-5H3,(H,23,26).
What are the key properties of N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide?
N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide has a molecular weight of 425.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-methyl-2,5-dioxo-4-(3,4,5-trimethoxyanilino)pyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).