3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione

C22H32N2O4 — CID 110551156

IUPAC3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(C)CCO)C1=O
InChIInChI=1S/C22H32N2O4/c1-5-6-7-12-24-21(26)19(20(22(24)27)23(4)13-14-25)17-8-10-18(11-9-17)28-15-16(2)3/h8-11,16,25H,5-7,12-15H2,1-4H3
InChIKeyUSBJJBGUZYBMPN-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.92
Rot. Bonds11

About 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione

3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione (PubChem CID 110551156) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
PubChem CID110551156
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(C)CCO)C1=O
InChIInChI=1S/C22H32N2O4/c1-5-6-7-12-24-21(26)19(20(22(24)27)23(4)13-14-25)17-8-10-18(11-9-17)28-15-16(2)3/h8-11,16,25H,5-7,12-15H2,1-4H3
InChIKeyUSBJJBGUZYBMPN-UHFFFAOYSA-N
XLogP2.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551186
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110551351
3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-propylpyrrole-2,5-dione
CID 110546593
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551154
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-[2-hydroxyethyl(methyl)amino]-1-(4-methoxyphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551703
1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551522
4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110551877
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-propylpyrrole-2,5-dione
CID 110543733
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635
3-[2-hydroxyethyl(methyl)amino]-1-[2-(4-methoxyphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110559500

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione (CID 110551156) is 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(C)CCO)C1=O.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
The InChIKey is USBJJBGUZYBMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-5-6-7-12-24-21(26)19(20(22(24)27)23(4)13-14-25)17-8-10-18(11-9-17)28-15-16(2)3/h8-11,16,25H,5-7,12-15H2,1-4H3.
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione has a molecular weight of 388.51 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110551156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).