1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone

C20H27N3O — CID 110773664

IUPAC1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C20H27N3O/c1-16-13-19(17(2)21(16)3)14-20(24)23-11-9-22(10-12-23)15-18-7-5-4-6-8-18/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyJIWJURKMSYFPDZ-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.53
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone

1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 110773664) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID110773664
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C20H27N3O/c1-16-13-19(17(2)21(16)3)14-20(24)23-11-9-22(10-12-23)15-18-7-5-4-6-8-18/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyJIWJURKMSYFPDZ-UHFFFAOYSA-N
XLogP2.53
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110807993
phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809201
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110808027
2-thiophen-2-yl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110802602
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-1-benzofuran-3-yl)ethanone
CID 18860467
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110817082

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 110773664) is 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(CC(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1C.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is JIWJURKMSYFPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-16-13-19(17(2)21(16)3)14-20(24)23-11-9-22(10-12-23)15-18-7-5-4-6-8-18/h4-8,13H,9-12,14-15H2,1-3H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 325.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110773664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).