[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C21H27N3O3 — CID 110815091

IUPAC[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)15-7-8-18(27-4)16(14-15)19(25)23-10-12-24(13-11-23)20(26)17-6-5-9-22-17/h5-9,14,22H,10-13H2,1-4H3
InChIKeyINFQKHXNDCPMLN-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.92
Rot. Bonds3

About [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 110815091) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID110815091
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)15-7-8-18(27-4)16(14-15)19(25)23-10-12-24(13-11-23)20(26)17-6-5-9-22-17/h5-9,14,22H,10-13H2,1-4H3
InChIKeyINFQKHXNDCPMLN-UHFFFAOYSA-N
XLogP2.92
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110761321
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 50882718
(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816899
4-(5-tert-butyl-2-methoxybenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812357
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
1H-pyrrol-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110815571
[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805410
3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one
CID 46195906
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 164894079
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110803998

Frequently Asked Questions

What is the IUPAC name of [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 110815091) is [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is COc1ccc(C(C)(C)C)cc1C(=O)N1CCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is INFQKHXNDCPMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)15-7-8-18(27-4)16(14-15)19(25)23-10-12-24(13-11-23)20(26)17-6-5-9-22-17/h5-9,14,22H,10-13H2,1-4H3.
What are the key properties of [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 110815091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).