1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone

C21H27N3O3 — CID 110815229

IUPAC1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCCCCOc1ccc(C(=O)N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-15-27-19-8-6-17(7-9-19)21(26)24-13-11-23(12-14-24)20(25)16-18-5-4-10-22-18/h4-10,22H,2-3,11-16H2,1H3
InChIKeyXTNPOBQVZRZWPJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.72
Rot. Bonds7

About 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone

1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone (PubChem CID 110815229) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
PubChem CID110815229
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCCCCOc1ccc(C(=O)N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-15-27-19-8-6-17(7-9-19)21(26)24-13-11-23(12-14-24)20(25)16-18-5-4-10-22-18/h4-10,22H,2-3,11-16H2,1H3
InChIKeyXTNPOBQVZRZWPJ-UHFFFAOYSA-N
XLogP2.72
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110800161
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816426
N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110816461
1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347771
1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815162
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate
CID 110803431
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496513
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110815753

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone (CID 110815229) is 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone is CCCCOc1ccc(C(=O)N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The InChIKey is XTNPOBQVZRZWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-3-15-27-19-8-6-17(7-9-19)21(26)24-13-11-23(12-14-24)20(25)16-18-5-4-10-22-18/h4-10,22H,2-3,11-16H2,1H3.
What are the key properties of 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 110815229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).