2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile

C23H26N4O2 — CID 78777673

IUPAC2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)C(C#N)=Cc2cc(C)n(-c3ccc(C)cc3)c2C)CC1
InChIInChI=1S/C23H26N4O2/c1-16-5-7-22(8-6-16)27-17(2)13-20(18(27)3)14-21(15-24)23(29)26-11-9-25(10-12-26)19(4)28/h5-8,13-14H,9-12H2,1-4H3
InChIKeyUQUXTDRBIPCUDO-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.00
Rot. Bonds3

About 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile

2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile (PubChem CID 78777673) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile
PubChem CID78777673
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)C(C#N)=Cc2cc(C)n(-c3ccc(C)cc3)c2C)CC1
InChIInChI=1S/C23H26N4O2/c1-16-5-7-22(8-6-16)27-17(2)13-20(18(27)3)14-21(15-24)23(29)26-11-9-25(10-12-26)19(4)28/h5-8,13-14H,9-12H2,1-4H3
InChIKeyUQUXTDRBIPCUDO-UHFFFAOYSA-N
XLogP3.00
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372296
1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile
CID 49062722
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
ethyl 4-[3-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1129074
3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]prop-2-enenitrile
CID 75127562
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 42906071
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile (CID 78777673) is 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile is CC(=O)N1CCN(C(=O)C(C#N)=Cc2cc(C)n(-c3ccc(C)cc3)c2C)CC1.
What is the InChIKey of 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile?
The InChIKey is UQUXTDRBIPCUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-5-7-22(8-6-16)27-17(2)13-20(18(27)3)14-21(15-24)23(29)26-11-9-25(10-12-26)19(4)28/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile?
2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 390.49 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 78777673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).