3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

C27H34N4O3 — CID 110594608

IUPAC3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCCN1CCN(c2ccc(NC3=C(c4ccccc4)C(=O)N(CCOC(C)C)C3=O)cc2)CC1
InChIInChI=1S/C27H34N4O3/c1-4-29-14-16-30(17-15-29)23-12-10-22(11-13-23)28-25-24(21-8-6-5-7-9-21)26(32)31(27(25)33)18-19-34-20(2)3/h5-13,20,28H,4,14-19H2,1-3H3
InChIKeyFEJXYMIPVNTZLW-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.45
Rot. Bonds9

About 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110594608) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110594608
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCCN1CCN(c2ccc(NC3=C(c4ccccc4)C(=O)N(CCOC(C)C)C3=O)cc2)CC1
InChIInChI=1S/C27H34N4O3/c1-4-29-14-16-30(17-15-29)23-12-10-22(11-13-23)28-25-24(21-8-6-5-7-9-21)26(32)31(27(25)33)18-19-34-20(2)3/h5-13,20,28H,4,14-19H2,1-3H3
InChIKeyFEJXYMIPVNTZLW-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599324
1-(2-methoxyethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594583
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
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110586332
3-(4-fluoroanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594670
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110599512
1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590047
3-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559523
3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110559792
3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 110599265
3-[4-(diethylamino)anilino]-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592920

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110594608) is 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is CCN1CCN(c2ccc(NC3=C(c4ccccc4)C(=O)N(CCOC(C)C)C3=O)cc2)CC1.
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is FEJXYMIPVNTZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-4-29-14-16-30(17-15-29)23-12-10-22(11-13-23)28-25-24(21-8-6-5-7-9-21)26(32)31(27(25)33)18-19-34-20(2)3/h5-13,20,28H,4,14-19H2,1-3H3.
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 462.59 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110594608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).