azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone

C17H29N3O — CID 53149852

IUPACazepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2)c(C)n1CCN(C)C
InChIInChI=1S/C17H29N3O/c1-14-13-16(15(2)20(14)12-11-18(3)4)17(21)19-9-7-5-6-8-10-19/h13H,5-12H2,1-4H3
InChIKeyRXYFGYDRAIHRBH-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.68
Rot. Bonds4

About azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone

azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 53149852) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID53149852
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Nameazepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2)c(C)n1CCN(C)C
InChIInChI=1S/C17H29N3O/c1-14-13-16(15(2)20(14)12-11-18(3)4)17(21)19-9-7-5-6-8-10-19/h13H,5-12H2,1-4H3
InChIKeyRXYFGYDRAIHRBH-UHFFFAOYSA-N
XLogP2.68
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone (CID 53149852) is azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCCCCC2)c(C)n1CCN(C)C.
What is the InChIKey of azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is RXYFGYDRAIHRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-14-13-16(15(2)20(14)12-11-18(3)4)17(21)19-9-7-5-6-8-10-19/h13H,5-12H2,1-4H3.
What are the key properties of azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone?
azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 291.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 53149852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).