N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide

C12H16BrNO4 — CID 115193996

IUPACN-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
SMILESCOc1cc(CCNC(=O)Br)cc(OC)c1OC
InChIInChI=1S/C12H16BrNO4/c1-16-9-6-8(4-5-14-12(13)15)7-10(17-2)11(9)18-3/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyHTXVSUBURJKBQG-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.36
Rot. Bonds6

About N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide

N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide (PubChem CID 115193996) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
PubChem CID115193996
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC NameN-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
SMILESCOc1cc(CCNC(=O)Br)cc(OC)c1OC
InChIInChI=1S/C12H16BrNO4/c1-16-9-6-8(4-5-14-12(13)15)7-10(17-2)11(9)18-3/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyHTXVSUBURJKBQG-UHFFFAOYSA-N
XLogP2.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamate
CID 113095674
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217101
1-(3-methylphenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217127
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114
1,2,3-trimethoxy-5-[2-(sulfamoylamino)ethyl]benzene
CID 71658869
1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217097
N-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]butanamide
CID 15341354
6-oxo-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 146025493
2-(2-fluorophenyl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 113095667
N-ethyl-2-(3,4,5-trimethoxyphenyl)ethanamine
CID 14089100
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide?
The IUPAC name of N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide (CID 115193996) is N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide.
What is the SMILES notation for N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide?
The canonical SMILES for N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide is COc1cc(CCNC(=O)Br)cc(OC)c1OC.
What is the InChIKey of N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide?
The InChIKey is HTXVSUBURJKBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-16-9-6-8(4-5-14-12(13)15)7-10(17-2)11(9)18-3/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide?
N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide has a molecular weight of 318.17 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide is sourced from PubChem (CID 115193996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).