1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C15H22N2O2 — CID 3242282

IUPAC1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C15H22N2O2/c1-10-13(12(3)18)11(2)16-14(10)15(19)17-8-6-4-5-7-9-17/h16H,4-9H2,1-3H3
InChIKeyOMQJODFFDCQXCO-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.85
Rot. Bonds2

About 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 3242282) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID3242282
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C15H22N2O2/c1-10-13(12(3)18)11(2)16-14(10)15(19)17-8-6-4-5-7-9-17/h16H,4-9H2,1-3H3
InChIKeyOMQJODFFDCQXCO-UHFFFAOYSA-N
XLogP2.85
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 3242282) is 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCCCCC2)c1C.
What is the InChIKey of 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is OMQJODFFDCQXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10-13(12(3)18)11(2)16-14(10)15(19)17-8-6-4-5-7-9-17/h16H,4-9H2,1-3H3.
What are the key properties of 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 3242282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).