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

C25H29ClN4O3 — CID 110599324

IUPAC3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCCN1CCN(c2ccc(NC3=C(c4ccc(Cl)cc4)C(=O)N(CCOC)C3=O)cc2)CC1
InChIInChI=1S/C25H29ClN4O3/c1-3-28-12-14-29(15-13-28)21-10-8-20(9-11-21)27-23-22(18-4-6-19(26)7-5-18)24(31)30(25(23)32)16-17-33-2/h4-11,27H,3,12-17H2,1-2H3
InChIKeyMGOOHNSQOHJLOJ-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.32
Rot. Bonds8

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

3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione (PubChem CID 110599324) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione
PubChem CID110599324
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCCN1CCN(c2ccc(NC3=C(c4ccc(Cl)cc4)C(=O)N(CCOC)C3=O)cc2)CC1
InChIInChI=1S/C25H29ClN4O3/c1-3-28-12-14-29(15-13-28)21-10-8-20(9-11-21)27-23-22(18-4-6-19(26)7-5-18)24(31)30(25(23)32)16-17-33-2/h4-11,27H,3,12-17H2,1-2H3
InChIKeyMGOOHNSQOHJLOJ-UHFFFAOYSA-N
XLogP3.32
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.32
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-prop-2-enylpyrrole-2,5-dione
CID 110599512
3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 110599265
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110594608
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
N-[4-[1-(2-methoxyethyl)-2,5-dioxo-4-(4-pyrrolidin-1-ylanilino)pyrrol-3-yl]phenyl]acetamide
CID 110596455
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593052
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110586356
3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599322
3-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559523
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110546696
3-anilino-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110599287

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione (CID 110599324) is 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione is CCN1CCN(c2ccc(NC3=C(c4ccc(Cl)cc4)C(=O)N(CCOC)C3=O)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione?
The InChIKey is MGOOHNSQOHJLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-3-28-12-14-29(15-13-28)21-10-8-20(9-11-21)27-23-22(18-4-6-19(26)7-5-18)24(31)30(25(23)32)16-17-33-2/h4-11,27H,3,12-17H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione has a molecular weight of 468.99 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).