4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile

C29H26N4O2 — CID 110596038

IUPAC4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile
SMILESCC1CCN(c2ccc(NC3=C(c4ccccc4)C(=O)N(c4ccc(C#N)cc4)C3=O)cc2)CC1
InChIInChI=1S/C29H26N4O2/c1-20-15-17-32(18-16-20)24-13-9-23(10-14-24)31-27-26(22-5-3-2-4-6-22)28(34)33(29(27)35)25-11-7-21(19-30)8-12-25/h2-14,20,31H,15-18H2,1H3
InChIKeyMQEBJVDWRHVZHC-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.19
Rot. Bonds5

About 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile

4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile (PubChem CID 110596038) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile
PubChem CID110596038
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile
SMILESCC1CCN(c2ccc(NC3=C(c4ccccc4)C(=O)N(c4ccc(C#N)cc4)C3=O)cc2)CC1
InChIInChI=1S/C29H26N4O2/c1-20-15-17-32(18-16-20)24-13-9-23(10-14-24)31-27-26(22-5-3-2-4-6-22)28(34)33(29(27)35)25-11-7-21(19-30)8-12-25/h2-14,20,31H,15-18H2,1H3
InChIKeyMQEBJVDWRHVZHC-UHFFFAOYSA-N
XLogP5.19
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110600112
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione
CID 110600616
1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595037
4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110542694
3-(4-ethylanilino)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595345
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
CID 110593504
4-[3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593770
4-(2,5-dioxo-3-phenyl-4-piperidin-1-ylpyrrol-1-yl)benzonitrile
CID 110561903
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110588402
2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione
CID 168518107

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile (CID 110596038) is 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile is CC1CCN(c2ccc(NC3=C(c4ccccc4)C(=O)N(c4ccc(C#N)cc4)C3=O)cc2)CC1.
What is the InChIKey of 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile?
The InChIKey is MQEBJVDWRHVZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-20-15-17-32(18-16-20)24-13-9-23(10-14-24)31-27-26(22-5-3-2-4-6-22)28(34)33(29(27)35)25-11-7-21(19-30)8-12-25/h2-14,20,31H,15-18H2,1H3.
What are the key properties of 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile?
4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile has a molecular weight of 462.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110596038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).