3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione

C25H28N4O3 — CID 110593080

IUPAC3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(N3CCN(C)CC3)cc2)=C(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C25H28N4O3/c1-4-13-29-24(30)22(18-5-11-21(32-3)12-6-18)23(25(29)31)26-19-7-9-20(10-8-19)28-16-14-27(2)15-17-28/h4-12,26H,1,13-17H2,2-3H3
InChIKeyBMDZBCNXKYHMCT-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.83
Rot. Bonds7

About 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione

3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110593080) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110593080
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(N3CCN(C)CC3)cc2)=C(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C25H28N4O3/c1-4-13-29-24(30)22(18-5-11-21(32-3)12-6-18)23(25(29)31)26-19-7-9-20(10-8-19)28-16-14-27(2)15-17-28/h4-12,26H,1,13-17H2,2-3H3
InChIKeyBMDZBCNXKYHMCT-UHFFFAOYSA-N
XLogP2.83
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588010
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
CID 110593504
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110599512
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588014
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593052
1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590047
1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110600397
3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 110599265
3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593054
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588013
3-anilino-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588017
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione (CID 110593080) is 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Nc2ccc(N3CCN(C)CC3)cc2)=C(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is BMDZBCNXKYHMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-4-13-29-24(30)22(18-5-11-21(32-3)12-6-18)23(25(29)31)26-19-7-9-20(10-8-19)28-16-14-27(2)15-17-28/h4-12,26H,1,13-17H2,2-3H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione?
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 432.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110593080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).