[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone

C20H25N3O3 — CID 110815159

IUPAC[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESCCOc1cc(C)c(C(=O)N2CCN(C(=O)c3cc[nH]c3)CC2)cc1C
InChIInChI=1S/C20H25N3O3/c1-4-26-18-12-14(2)17(11-15(18)3)20(25)23-9-7-22(8-10-23)19(24)16-5-6-21-13-16/h5-6,11-13,21H,4,7-10H2,1-3H3
InChIKeyYWLRDGGNINYZJQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.63
Rot. Bonds4

About [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone

[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 110815159) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID110815159
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESCCOc1cc(C)c(C(=O)N2CCN(C(=O)c3cc[nH]c3)CC2)cc1C
InChIInChI=1S/C20H25N3O3/c1-4-26-18-12-14(2)17(11-15(18)3)20(25)23-9-7-22(8-10-23)19(24)16-5-6-21-13-16/h5-6,11-13,21H,4,7-10H2,1-3H3
InChIKeyYWLRDGGNINYZJQ-UHFFFAOYSA-N
XLogP2.63
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815160
(4-ethoxy-2,5-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 110761648
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110816655
ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808979
1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815162
cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809311
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110801945
4-(4-ethoxy-2,5-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812410
(4-ethoxy-2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761665
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815479

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone (CID 110815159) is [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone is CCOc1cc(C)c(C(=O)N2CCN(C(=O)c3cc[nH]c3)CC2)cc1C.
What is the InChIKey of [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is YWLRDGGNINYZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-26-18-12-14(2)17(11-15(18)3)20(25)23-9-7-22(8-10-23)19(24)16-5-6-21-13-16/h5-6,11-13,21H,4,7-10H2,1-3H3.
What are the key properties of [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 355.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 110815159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).