4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile

C24H25N3O4 — CID 110551877

IUPAC4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCC(C)COc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H25N3O4/c1-16(2)15-31-20-10-6-18(7-11-20)21-22(26(3)12-13-28)24(30)27(23(21)29)19-8-4-17(14-25)5-9-19/h4-11,16,28H,12-13,15H2,1-3H3
InChIKeySEOXZRWCJOCPEW-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.80
Rot. Bonds8

About 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110551877) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110551877
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCC(C)COc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H25N3O4/c1-16(2)15-31-20-10-6-18(7-11-20)21-22(26(3)12-13-28)24(30)27(23(21)29)19-8-4-17(14-25)5-9-19/h4-11,16,28H,12-13,15H2,1-3H3
InChIKeySEOXZRWCJOCPEW-UHFFFAOYSA-N
XLogP2.80
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxyethyl(methyl)amino]-1-(4-methoxyphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551703
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635
1-butyl-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551186
4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
CID 110551873
1-[4-(dimethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555753
3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110574540
3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione
CID 110561385
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110551351
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551156
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542908
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110558383
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110551877) is 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile is CC(C)COc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is SEOXZRWCJOCPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16(2)15-31-20-10-6-18(7-11-20)21-22(26(3)12-13-28)24(30)27(23(21)29)19-8-4-17(14-25)5-9-19/h4-11,16,28H,12-13,15H2,1-3H3.
What are the key properties of 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 419.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110551877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).