N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide

C15H17BrN2O4 — CID 8894576

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1=COCCO1
InChIInChI=1S/C15H17BrN2O4/c1-10-7-11(16)3-4-12(10)17-14(19)8-18(2)15(20)13-9-21-5-6-22-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)
InChIKeyBAMQBMVXWRLXDQ-UHFFFAOYSA-N
MW369.22 g/mol
LogP2.04
Rot. Bonds4

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 8894576) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID8894576
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1=COCCO1
InChIInChI=1S/C15H17BrN2O4/c1-10-7-11(16)3-4-12(10)17-14(19)8-18(2)15(20)13-9-21-5-6-22-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)
InChIKeyBAMQBMVXWRLXDQ-UHFFFAOYSA-N
XLogP2.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 8894576) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1=COCCO1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is BAMQBMVXWRLXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c1-10-7-11(16)3-4-12(10)17-14(19)8-18(2)15(20)13-9-21-5-6-22-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 369.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 8894576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).