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

C25H27ClN4O2 — CID 110599512

IUPAC3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(N3CCN(CC)CC3)cc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H27ClN4O2/c1-3-13-30-24(31)22(18-5-7-19(26)8-6-18)23(25(30)32)27-20-9-11-21(12-10-20)29-16-14-28(4-2)15-17-29/h3,5-12,27H,1,4,13-17H2,2H3
InChIKeyBRHOUYANEZPQJQ-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.86
Rot. Bonds7

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

3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110599512) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110599512
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(N3CCN(CC)CC3)cc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H27ClN4O2/c1-3-13-30-24(31)22(18-5-7-19(26)8-6-18)23(25(30)32)27-20-9-11-21(12-10-20)29-16-14-28(4-2)15-17-29/h3,5-12,27H,1,4,13-17H2,2H3
InChIKeyBRHOUYANEZPQJQ-UHFFFAOYSA-N
XLogP3.86
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599324
3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 110599265
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110593080
3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione
CID 110587753
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593052
N-[4-[4-(4-ethylpiperazin-1-yl)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110563035
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588014
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110594608
3-anilino-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110599287
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588010
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110599119
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588013

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione (CID 110599512) is 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Nc2ccc(N3CCN(CC)CC3)cc2)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is BRHOUYANEZPQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-3-13-30-24(31)22(18-5-7-19(26)8-6-18)23(25(30)32)27-20-9-11-21(12-10-20)29-16-14-28(4-2)15-17-29/h3,5-12,27H,1,4,13-17H2,2H3.
What are the key properties of 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione?
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 450.97 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110599512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).