3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione

C29H27ClN4O3 — CID 1194929

IUPAC3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
SMILESO=C(c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H27ClN4O3/c30-25-26(29(37)34(28(25)36)16-15-21-7-3-1-4-8-21)31-23-13-11-22(12-14-23)27(35)33-19-17-32(18-20-33)24-9-5-2-6-10-24/h1-14,31H,15-20H2
InChIKeyQNQCCAVECCRCMD-UHFFFAOYSA-N
MW515.01 g/mol
LogP4.12
Rot. Bonds7

About 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione

3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione (PubChem CID 1194929) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
PubChem CID1194929
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
SMILESO=C(c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H27ClN4O3/c30-25-26(29(37)34(28(25)36)16-15-21-7-3-1-4-8-21)31-23-13-11-22(12-14-23)27(35)33-19-17-32(18-20-33)24-9-5-2-6-10-24/h1-14,31H,15-20H2
InChIKeyQNQCCAVECCRCMD-UHFFFAOYSA-N
XLogP4.12
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione with MolForge

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Related Compounds

1-benzyl-3-chloro-4-[4-(4-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 1194977
3-chloro-4-(4-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 724968
4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 1194917
phenyl-[4-[4-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 167174450
3-chloro-4-(2-hydroxyanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 724958
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 734947
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
1-benzyl-3-chloro-4-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyrrole-2,5-dione
CID 1408092
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409
3-chloro-1-(2-phenylethyl)-4-(2-phenylethylamino)pyrrole-2,5-dione
CID 2791448
[6-(4-ethylanilino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109159635

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione (CID 1194929) is 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione is O=C(c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione?
The InChIKey is QNQCCAVECCRCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c30-25-26(29(37)34(28(25)36)16-15-21-7-3-1-4-8-21)31-23-13-11-22(12-14-23)27(35)33-19-17-32(18-20-33)24-9-5-2-6-10-24/h1-14,31H,15-20H2.
What are the key properties of 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione?
3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione has a molecular weight of 515.01 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 1194929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).