1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone

C21H26N2O2 — CID 20889312

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone
SMILESCc1ccccc1C(=O)c1cccn1CC(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C21H26N2O2/c1-15-11-16(2)13-23(12-15)20(24)14-22-10-6-9-19(22)21(25)18-8-5-4-7-17(18)3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyZKLXFARKOIJDNW-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.53
Rot. Bonds4

About 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone

1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone (PubChem CID 20889312) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone
PubChem CID20889312
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone
SMILESCc1ccccc1C(=O)c1cccn1CC(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C21H26N2O2/c1-15-11-16(2)13-23(12-15)20(24)14-22-10-6-9-19(22)21(25)18-8-5-4-7-17(18)3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyZKLXFARKOIJDNW-UHFFFAOYSA-N
XLogP3.53
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone (CID 20889312) is 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone is Cc1ccccc1C(=O)c1cccn1CC(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone?
The InChIKey is ZKLXFARKOIJDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-11-16(2)13-23(12-15)20(24)14-22-10-6-9-19(22)21(25)18-8-5-4-7-17(18)3/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone?
1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone has a molecular weight of 338.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone is sourced from PubChem (CID 20889312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).