1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone

C20H24N2O2 — CID 3239388

IUPAC1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone
SMILESCc1ccccc1C(=O)c1cccn1CC(=O)N1CCCCCC1
InChIInChI=1S/C20H24N2O2/c1-16-9-4-5-10-17(16)20(24)18-11-8-14-22(18)15-19(23)21-12-6-2-3-7-13-21/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyTWWWTDHQHFTTNM-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.43
Rot. Bonds4

About 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone

1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone (PubChem CID 3239388) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone
PubChem CID3239388
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone
SMILESCc1ccccc1C(=O)c1cccn1CC(=O)N1CCCCCC1
InChIInChI=1S/C20H24N2O2/c1-16-9-4-5-10-17(16)20(24)18-11-8-14-22(18)15-19(23)21-12-6-2-3-7-13-21/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyTWWWTDHQHFTTNM-UHFFFAOYSA-N
XLogP3.43
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone (CID 3239388) is 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone is Cc1ccccc1C(=O)c1cccn1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone?
The InChIKey is TWWWTDHQHFTTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-16-9-4-5-10-17(16)20(24)18-11-8-14-22(18)15-19(23)21-12-6-2-3-7-13-21/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone?
1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone has a molecular weight of 324.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(2-methylbenzoyl)pyrrol-1-yl]ethanone is sourced from PubChem (CID 3239388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).