N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide

C12H15Br2N3O3 — CID 107741741

IUPACN-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide
SMILESCNCc1cc(Br)c(OC(C)C(=O)NC(N)=O)c(Br)c1
InChIInChI=1S/C12H15Br2N3O3/c1-6(11(18)17-12(15)19)20-10-8(13)3-7(5-16-2)4-9(10)14/h3-4,6,16H,5H2,1-2H3,(H3,15,17,18,19)
InChIKeyXISLJTAHCXAHQA-UHFFFAOYSA-N
MW409.08 g/mol
LogP1.89
Rot. Bonds5

About N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide

N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide (PubChem CID 107741741) has the molecular formula C12H15Br2N3O3 and a molecular weight of 409.08 g/mol. Its IUPAC name is N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide
PubChem CID107741741
Molecular FormulaC12H15Br2N3O3
Molecular Weight409.08 g/mol
Exact Mass406.95
IUPAC NameN-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide
SMILESCNCc1cc(Br)c(OC(C)C(=O)NC(N)=O)c(Br)c1
InChIInChI=1S/C12H15Br2N3O3/c1-6(11(18)17-12(15)19)20-10-8(13)3-7(5-16-2)4-9(10)14/h3-4,6,16H,5H2,1-2H3,(H3,15,17,18,19)
InChIKeyXISLJTAHCXAHQA-UHFFFAOYSA-N
XLogP1.89
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.08
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 107741750
N-carbamoyl-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]propanamide
CID 79882227
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 107743993
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60890045
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 43626905
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-carbamoylpropanamide
CID 43627072
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-propan-2-ylpropanamide
CID 107739613
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide
CID 107741417
ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate
CID 79892083
N-carbamoyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide
CID 65471706
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107738922
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide
CID 63045151

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide?
The IUPAC name of N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide (CID 107741741) is N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide.
What is the SMILES notation for N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide?
The canonical SMILES for N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide is CNCc1cc(Br)c(OC(C)C(=O)NC(N)=O)c(Br)c1.
What is the InChIKey of N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide?
The InChIKey is XISLJTAHCXAHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3O3/c1-6(11(18)17-12(15)19)20-10-8(13)3-7(5-16-2)4-9(10)14/h3-4,6,16H,5H2,1-2H3,(H3,15,17,18,19).
What are the key properties of N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide?
N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide has a molecular weight of 409.08 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide is sourced from PubChem (CID 107741741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).