4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide

C13H18BrNO4 — CID 115369120

IUPAC4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)NC(C)C(OC)OC
InChIInChI=1S/C13H18BrNO4/c1-8(13(18-3)19-4)15-12(16)10-6-5-9(14)7-11(10)17-2/h5-8,13H,1-4H3,(H,15,16)
InChIKeyYPIGXDBEIUDBGV-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.19
Rot. Bonds6

About 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide

4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide (PubChem CID 115369120) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide
PubChem CID115369120
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)NC(C)C(OC)OC
InChIInChI=1S/C13H18BrNO4/c1-8(13(18-3)19-4)15-12(16)10-6-5-9(14)7-11(10)17-2/h5-8,13H,1-4H3,(H,15,16)
InChIKeyYPIGXDBEIUDBGV-UHFFFAOYSA-N
XLogP2.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide
CID 107939092
2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide
CID 79723305
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332843
4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide
CID 115631363
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
4-bromo-N-(1-cyclopropylpropan-2-yl)-2-methoxybenzamide
CID 78956600
N-acetyl-4-bromo-2-methoxybenzamide
CID 115369201
4-bromo-2-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 78987774
4-bromo-N-[1-(3-hydroxyphenyl)ethyl]-2-methoxybenzamide
CID 78924714
4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-methoxybenzamide
CID 78987865
4-bromo-2-methoxy-N-(2-methylpropoxy)benzamide
CID 115409622

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide?
The IUPAC name of 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide (CID 115369120) is 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide.
What is the SMILES notation for 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide?
The canonical SMILES for 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide is COc1cc(Br)ccc1C(=O)NC(C)C(OC)OC.
What is the InChIKey of 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide?
The InChIKey is YPIGXDBEIUDBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-8(13(18-3)19-4)15-12(16)10-6-5-9(14)7-11(10)17-2/h5-8,13H,1-4H3,(H,15,16).
What are the key properties of 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide?
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide has a molecular weight of 332.19 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide is sourced from PubChem (CID 115369120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).