ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate

C20H25N3O3 — CID 2472225

IUPACethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)22-13-11-21(12-14-22)19(24)17-7-9-18(10-8-17)23-15(2)5-6-16(23)3/h5-10H,4,11-14H2,1-3H3
InChIKeyFHXHCEVWXOSVOZ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.01
Rot. Bonds3

About ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate

ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 2472225) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate
PubChem CID2472225
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)22-13-11-21(12-14-22)19(24)17-7-9-18(10-8-17)23-15(2)5-6-16(23)3/h5-10H,4,11-14H2,1-3H3
InChIKeyFHXHCEVWXOSVOZ-UHFFFAOYSA-N
XLogP3.01
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate (CID 2472225) is ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate?
The InChIKey is FHXHCEVWXOSVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-26-20(25)22-13-11-21(12-14-22)19(24)17-7-9-18(10-8-17)23-15(2)5-6-16(23)3/h5-10H,4,11-14H2,1-3H3.
What are the key properties of ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2472225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).