3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione

C23H30ClN3O2 — CID 110569820

IUPAC3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(C3CCCCCC3)C2=O)CC1
InChIInChI=1S/C23H30ClN3O2/c1-2-25-13-15-26(16-14-25)21-20(17-9-11-18(24)12-10-17)22(28)27(23(21)29)19-7-5-3-4-6-8-19/h9-12,19H,2-8,13-16H2,1H3
InChIKeyDNHXNMTUGPOQQH-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.78
Rot. Bonds4

About 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione

3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110569820) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110569820
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(C3CCCCCC3)C2=O)CC1
InChIInChI=1S/C23H30ClN3O2/c1-2-25-13-15-26(16-14-25)21-20(17-9-11-18(24)12-10-17)22(28)27(23(21)29)19-7-5-3-4-6-8-19/h9-12,19H,2-8,13-16H2,1H3
InChIKeyDNHXNMTUGPOQQH-UHFFFAOYSA-N
XLogP3.78
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779
3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110569852
N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562848
3-(4-chlorophenyl)-1-cyclohexyl-4-morpholin-4-ylpyrrole-2,5-dione
CID 110569785
3-(4-chlorophenyl)-1-cyclohexyl-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569781
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110570804
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758
ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110571712
1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543967
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1-cycloheptyl-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546785

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (CID 110569820) is 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(C3CCCCCC3)C2=O)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is DNHXNMTUGPOQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-2-25-13-15-26(16-14-25)21-20(17-9-11-18(24)12-10-17)22(28)27(23(21)29)19-7-5-3-4-6-8-19/h9-12,19H,2-8,13-16H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 415.97 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110569820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).