1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone

C19H22ClN3O2 — CID 110804329

IUPAC1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H22ClN3O2/c1-21-7-6-15(14-21)12-18(24)22-8-10-23(11-9-22)19(25)13-16-4-2-3-5-17(16)20/h2-7,14H,8-13H2,1H3
InChIKeyOEGJTRQGGZAMMD-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.13
Rot. Bonds4

About 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone

1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (PubChem CID 110804329) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
PubChem CID110804329
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H22ClN3O2/c1-21-7-6-15(14-21)12-18(24)22-8-10-23(11-9-22)19(25)13-16-4-2-3-5-17(16)20/h2-7,14H,8-13H2,1H3
InChIKeyOEGJTRQGGZAMMD-UHFFFAOYSA-N
XLogP2.13
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110815872
phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate
CID 110803602
2,2-dimethyl-1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801545
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
N-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813034
1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815895
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939
(2S)-2-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306660
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (CID 110804329) is 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(CC(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is OEGJTRQGGZAMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-21-7-6-15(14-21)12-18(24)22-8-10-23(11-9-22)19(25)13-16-4-2-3-5-17(16)20/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 359.86 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110804329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).