2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone

C24H31ClN4O2 — CID 24643670

IUPAC2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C24H31ClN4O2/c1-18-6-7-19(2)29(18)20-8-9-22(25)21(16-20)24(31)28-14-12-26(13-15-28)17-23(30)27-10-4-3-5-11-27/h6-9,16H,3-5,10-15,17H2,1-2H3
InChIKeyVHHCLWVFENDIEZ-UHFFFAOYSA-N
MW442.99 g/mol
LogP3.52
Rot. Bonds4

About 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 24643670) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID24643670
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C24H31ClN4O2/c1-18-6-7-19(2)29(18)20-8-9-22(25)21(16-20)24(31)28-14-12-26(13-15-28)17-23(30)27-10-4-3-5-11-27/h6-9,16H,3-5,10-15,17H2,1-2H3
InChIKeyVHHCLWVFENDIEZ-UHFFFAOYSA-N
XLogP3.52
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 53.52
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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Related Compounds

2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
[2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone
CID 56570338
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 86911352
2-[4-(2,5-dimethoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17471888
1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one
CID 55441070
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543785
2-[4-(4-methoxynaphthalene-1-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 43045464
2-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17401105
2-[4-(2,6-dimethylquinoline-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 35614892
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17401505

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 24643670) is 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone is Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1.
What is the InChIKey of 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is VHHCLWVFENDIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-18-6-7-19(2)29(18)20-8-9-22(25)21(16-20)24(31)28-14-12-26(13-15-28)17-23(30)27-10-4-3-5-11-27/h6-9,16H,3-5,10-15,17H2,1-2H3.
What are the key properties of 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 442.99 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 24643670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).