3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide

C14H17BrN2O2 — CID 126817143

IUPAC3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide
SMILESCCC(CC#N)NC(=O)c1c(C)ccc(Br)c1OC
InChIInChI=1S/C14H17BrN2O2/c1-4-10(7-8-16)17-14(18)12-9(2)5-6-11(15)13(12)19-3/h5-6,10H,4,7H2,1-3H3,(H,17,18)
InChIKeyZVWDIEGKKLGGHI-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.19
Rot. Bonds5

About 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide

3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide (PubChem CID 126817143) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide
PubChem CID126817143
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide
SMILESCCC(CC#N)NC(=O)c1c(C)ccc(Br)c1OC
InChIInChI=1S/C14H17BrN2O2/c1-4-10(7-8-16)17-14(18)12-9(2)5-6-11(15)13(12)19-3/h5-6,10H,4,7H2,1-3H3,(H,17,18)
InChIKeyZVWDIEGKKLGGHI-UHFFFAOYSA-N
XLogP3.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide
CID 113442307
N-(1-cyanobutan-2-yl)-2-methoxy-5-methylbenzamide
CID 62647253
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
CID 62646698
1-(3-bromo-2-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004605
N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea
CID 75458286
N-(1-cyanobutan-2-yl)pyridine-4-carboxamide
CID 62648128
2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide
CID 104694857
4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 62646522
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
CID 124571494

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide?
The IUPAC name of 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide (CID 126817143) is 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide is CCC(CC#N)NC(=O)c1c(C)ccc(Br)c1OC.
What is the InChIKey of 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide?
The InChIKey is ZVWDIEGKKLGGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-4-10(7-8-16)17-14(18)12-9(2)5-6-11(15)13(12)19-3/h5-6,10H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide?
3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide has a molecular weight of 325.21 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide is sourced from PubChem (CID 126817143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).