3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione

C27H34N4O3 — CID 110587753

IUPAC3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc(N3CCN(CC)CC3)cc2)=C(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C27H34N4O3/c1-4-15-31-26(32)24(20-7-13-23(14-8-20)34-6-3)25(27(31)33)28-21-9-11-22(12-10-21)30-18-16-29(5-2)17-19-30/h7-14,28H,4-6,15-19H2,1-3H3
InChIKeyPGFFLGQYLUURPF-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.83
Rot. Bonds9

About 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione

3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione (PubChem CID 110587753) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione
PubChem CID110587753
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc(N3CCN(CC)CC3)cc2)=C(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C27H34N4O3/c1-4-15-31-26(32)24(20-7-13-23(14-8-20)34-6-3)25(27(31)33)28-21-9-11-22(12-10-21)30-18-16-29(5-2)17-19-30/h7-14,28H,4-6,15-19H2,1-3H3
InChIKeyPGFFLGQYLUURPF-UHFFFAOYSA-N
XLogP3.83
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.83
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587783
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599324
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
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110588062
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110594608
3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110593177
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110599512
3-(4-ethoxyphenyl)-1-ethyl-4-(4-ethylanilino)pyrrole-2,5-dione
CID 110587799
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110546696

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione (CID 110587753) is 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(Nc2ccc(N3CCN(CC)CC3)cc2)=C(c2ccc(OCC)cc2)C1=O.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione?
The InChIKey is PGFFLGQYLUURPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-4-15-31-26(32)24(20-7-13-23(14-8-20)34-6-3)25(27(31)33)28-21-9-11-22(12-10-21)30-18-16-29(5-2)17-19-30/h7-14,28H,4-6,15-19H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione has a molecular weight of 462.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110587753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).