N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide

C23H23N3O5 — CID 110596555

IUPACN-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
SMILESC=CCN1C(=O)C(Nc2cc(OC)ccc2OC)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C23H23N3O5/c1-5-12-26-22(28)20(15-6-8-16(9-7-15)24-14(2)27)21(23(26)29)25-18-13-17(30-3)10-11-19(18)31-4/h5-11,13,25H,1,12H2,2-4H3,(H,24,27)
InChIKeyOFPHEIWGWIVFRS-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.04
Rot. Bonds8

About N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide

N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110596555) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
PubChem CID110596555
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
SMILESC=CCN1C(=O)C(Nc2cc(OC)ccc2OC)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C23H23N3O5/c1-5-12-26-22(28)20(15-6-8-16(9-7-15)24-14(2)27)21(23(26)29)25-18-13-17(30-3)10-11-19(18)31-4/h5-11,13,25H,1,12H2,2-4H3,(H,24,27)
InChIKeyOFPHEIWGWIVFRS-UHFFFAOYSA-N
XLogP3.04
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588012
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588010
3-(2,5-dimethoxyanilino)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110596942
3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597110
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588014
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110586015
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564527
3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110590180
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587983
3-(2,5-dimethoxyanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594732
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588848

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide (CID 110596555) is N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide is C=CCN1C(=O)C(Nc2cc(OC)ccc2OC)=C(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is OFPHEIWGWIVFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-5-12-26-22(28)20(15-6-8-16(9-7-15)24-14(2)27)21(23(26)29)25-18-13-17(30-3)10-11-19(18)31-4/h5-11,13,25H,1,12H2,2-4H3,(H,24,27).
What are the key properties of N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 421.45 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).