3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide

C13H18BrN3O2 — CID 104852958

IUPAC3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCNC(=O)N(C)C)c1
InChIInChI=1S/C13H18BrN3O2/c1-9-6-10(8-11(14)7-9)12(18)15-4-5-16-13(19)17(2)3/h6-8H,4-5H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyIRNJZARPIXNKCY-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.76
Rot. Bonds4

About 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide

3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide (PubChem CID 104852958) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide
PubChem CID104852958
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCNC(=O)N(C)C)c1
InChIInChI=1S/C13H18BrN3O2/c1-9-6-10(8-11(14)7-9)12(18)15-4-5-16-13(19)17(2)3/h6-8H,4-5H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyIRNJZARPIXNKCY-UHFFFAOYSA-N
XLogP1.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
3-bromo-N-[3-(diethylamino)propyl]-5-methylbenzamide
CID 104851807
3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
CID 115999730
3-bromo-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-methylbenzamide
CID 104852655
3-bromo-N-(3-hydroxybutyl)-5-methylbenzamide
CID 104852776
N-[2-(dimethylcarbamoylamino)ethyl]-3,5-dihydroxybenzamide
CID 108575005
3-bromo-5-methyl-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 99606290
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
3-bromo-5-methyl-N-(2-oxopropyl)benzamide
CID 104851607

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide (CID 104852958) is 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NCCNC(=O)N(C)C)c1.
What is the InChIKey of 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide?
The InChIKey is IRNJZARPIXNKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9-6-10(8-11(14)7-9)12(18)15-4-5-16-13(19)17(2)3/h6-8H,4-5H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide?
3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide has a molecular weight of 328.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide is sourced from PubChem (CID 104852958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).