2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone

C21H27N3O3 — CID 110815172

IUPAC2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(C(=O)N2CCN(C(=O)Cc3cc(C)[nH]c3C)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-4-27-19-7-5-17(6-8-19)21(26)24-11-9-23(10-12-24)20(25)14-18-13-15(2)22-16(18)3/h5-8,13,22H,4,9-12,14H2,1-3H3
InChIKeyZVUKNPRIBVONCS-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.56
Rot. Bonds5

About 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone

2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 110815172) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID110815172
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(C(=O)N2CCN(C(=O)Cc3cc(C)[nH]c3C)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-4-27-19-7-5-17(6-8-19)21(26)24-11-9-23(10-12-24)20(25)14-18-13-15(2)22-16(18)3/h5-8,13,22H,4,9-12,14H2,1-3H3
InChIKeyZVUKNPRIBVONCS-UHFFFAOYSA-N
XLogP2.56
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110804301
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816560
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
2-(4-ethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108569229
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110814890
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone (CID 110815172) is 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone is CCOc1ccc(C(=O)N2CCN(C(=O)Cc3cc(C)[nH]c3C)CC2)cc1.
What is the InChIKey of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is ZVUKNPRIBVONCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-27-19-7-5-17(6-8-19)21(26)24-11-9-23(10-12-24)20(25)14-18-13-15(2)22-16(18)3/h5-8,13,22H,4,9-12,14H2,1-3H3.
What are the key properties of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone?
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110815172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).