2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide

C18H24Br2N2O2 — CID 20517826

IUPAC2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide
SMILESCN(C)C1CC(=O)CCCC1N(C)C(=O)Cc1ccc(Br)c(Br)c1
InChIInChI=1S/C18H24Br2N2O2/c1-21(2)17-11-13(23)5-4-6-16(17)22(3)18(24)10-12-7-8-14(19)15(20)9-12/h7-9,16-17H,4-6,10-11H2,1-3H3
InChIKeyNDDBHSZVXRGDOV-UHFFFAOYSA-N
MW460.21 g/mol
LogP3.65
Rot. Bonds4

About 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide

2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide (PubChem CID 20517826) has the molecular formula C18H24Br2N2O2 and a molecular weight of 460.21 g/mol. Its IUPAC name is 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide
PubChem CID20517826
Molecular FormulaC18H24Br2N2O2
Molecular Weight460.21 g/mol
Exact Mass458.02
IUPAC Name2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide
SMILESCN(C)C1CC(=O)CCCC1N(C)C(=O)Cc1ccc(Br)c(Br)c1
InChIInChI=1S/C18H24Br2N2O2/c1-21(2)17-11-13(23)5-4-6-16(17)22(3)18(24)10-12-7-8-14(19)15(20)9-12/h7-9,16-17H,4-6,10-11H2,1-3H3
InChIKeyNDDBHSZVXRGDOV-UHFFFAOYSA-N
XLogP3.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide (CID 20517826) is 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide is CN(C)C1CC(=O)CCCC1N(C)C(=O)Cc1ccc(Br)c(Br)c1.
What is the InChIKey of 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide?
The InChIKey is NDDBHSZVXRGDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Br2N2O2/c1-21(2)17-11-13(23)5-4-6-16(17)22(3)18(24)10-12-7-8-14(19)15(20)9-12/h7-9,16-17H,4-6,10-11H2,1-3H3.
What are the key properties of 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide?
2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide has a molecular weight of 460.21 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dibromophenyl)-N-[2-(dimethylamino)-4-oxocycloheptyl]-N-methylacetamide is sourced from PubChem (CID 20517826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).