1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C24H25N3O5 — CID 110542065

IUPAC1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C24H25N3O5/c1-3-32-20-9-5-4-8-19(20)26-23(28)21(17-10-12-18(13-11-17)27(30)31)22(24(26)29)25-14-6-7-16(2)15-25/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3
InChIKeyVDRMRTZPTMVYSB-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.01
Rot. Bonds6

About 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542065) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542065
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C24H25N3O5/c1-3-32-20-9-5-4-8-19(20)26-23(28)21(17-10-12-18(13-11-17)27(30)31)22(24(26)29)25-14-6-7-16(2)15-25/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3
InChIKeyVDRMRTZPTMVYSB-UHFFFAOYSA-N
XLogP4.01
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544700
3-(4-chlorophenyl)-1-(2-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570444
3-(3-methylpiperidin-1-yl)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110561504
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110540798
3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580699
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
CID 110541900
N-[4-[1-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563569
3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110574191
1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542841
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547407
1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542076

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542065) is 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCC(C)C2)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is VDRMRTZPTMVYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-32-20-9-5-4-8-19(20)26-23(28)21(17-10-12-18(13-11-17)27(30)31)22(24(26)29)25-14-6-7-16(2)15-25/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 435.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).