1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione

C22H30N2O4 — CID 110576852

IUPAC1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(C)CCO)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C22H30N2O4/c1-3-15-28-18-11-9-16(10-12-18)19-20(23(2)13-14-25)22(27)24(21(19)26)17-7-5-4-6-8-17/h9-12,17,25H,3-8,13-15H2,1-2H3
InChIKeyFBEVOEMIVLOTRD-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.81
Rot. Bonds8

About 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576852) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576852
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(C)CCO)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C22H30N2O4/c1-3-15-28-18-11-9-16(10-12-18)19-20(23(2)13-14-25)22(27)24(21(19)26)17-7-5-4-6-8-17/h9-12,17,25H,3-8,13-15H2,1-2H3
InChIKeyFBEVOEMIVLOTRD-UHFFFAOYSA-N
XLogP2.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-propylpyrrole-2,5-dione
CID 110546593
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758
1-butyl-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551186
1-cyclododecyl-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572710
3-[2-hydroxyethyl(methyl)amino]-1-[2-(4-methoxyphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110559500
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551156
3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556513
1-cycloheptyl-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546785
1-cyclohexyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575343
1-cyclooctyl-3-hydroxy-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110580936
1-cyclohexyl-3-(4-fluorophenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110543947
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548140

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576852) is 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N(C)CCO)C(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is FBEVOEMIVLOTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-3-15-28-18-11-9-16(10-12-18)19-20(23(2)13-14-25)22(27)24(21(19)26)17-7-5-4-6-8-17/h9-12,17,25H,3-8,13-15H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 386.49 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-hydroxyethyl(methyl)amino]-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).