5-acetamido-4-(dimethylamino)-2-methoxybenzoate

C12H15N2O4- — CID 6936110

IUPAC5-acetamido-4-(dimethylamino)-2-methoxybenzoate
SMILESCOc1cc(N(C)C)c(NC(C)=O)cc1C(=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-7(15)13-9-5-8(12(16)17)11(18-4)6-10(9)14(2)3/h5-6H,1-4H3,(H,13,15)(H,16,17)/p-1
InChIKeyBVLBYOCOCJJVMG-UHFFFAOYSA-M
MW251.26 g/mol
LogP0.08
Rot. Bonds4

About 5-acetamido-4-(dimethylamino)-2-methoxybenzoate

5-acetamido-4-(dimethylamino)-2-methoxybenzoate (PubChem CID 6936110) has the molecular formula C12H15N2O4- and a molecular weight of 251.26 g/mol. Its IUPAC name is 5-acetamido-4-(dimethylamino)-2-methoxybenzoate.

Molecular Properties

Compound Name5-acetamido-4-(dimethylamino)-2-methoxybenzoate
PubChem CID6936110
Molecular FormulaC12H15N2O4-
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name5-acetamido-4-(dimethylamino)-2-methoxybenzoate
SMILESCOc1cc(N(C)C)c(NC(C)=O)cc1C(=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-7(15)13-9-5-8(12(16)17)11(18-4)6-10(9)14(2)3/h5-6H,1-4H3,(H,13,15)(H,16,17)/p-1
InChIKeyBVLBYOCOCJJVMG-UHFFFAOYSA-M
XLogP0.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-5-methoxybenzoate
CID 6928297
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
N-(5-acetyl-4-hydroxy-2-methoxyphenyl)acetamide
CID 121366040
5-acetamido-2-chloro-4-methoxybenzoic acid
CID 112757038
N-[5-bromo-2-(dimethylamino)phenyl]acetamide
CID 60651446
2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 6926632
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
2,4-dimethoxybenzoate
CID 6947027
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-(propanoylamino)benzamide
CID 1379333
(4-acetamido-3-methoxyphenyl) sulfate
CID 122164830
4-bromo-N-[2-(dimethylamino)phenyl]-2-methoxybenzamide
CID 78987938
(2-acetamido-4,5-dimethoxyphenyl) acetate
CID 102408596

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-(dimethylamino)-2-methoxybenzoate?
The IUPAC name of 5-acetamido-4-(dimethylamino)-2-methoxybenzoate (CID 6936110) is 5-acetamido-4-(dimethylamino)-2-methoxybenzoate.
What is the SMILES notation for 5-acetamido-4-(dimethylamino)-2-methoxybenzoate?
The canonical SMILES for 5-acetamido-4-(dimethylamino)-2-methoxybenzoate is COc1cc(N(C)C)c(NC(C)=O)cc1C(=O)[O-].
What is the InChIKey of 5-acetamido-4-(dimethylamino)-2-methoxybenzoate?
The InChIKey is BVLBYOCOCJJVMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N2O4/c1-7(15)13-9-5-8(12(16)17)11(18-4)6-10(9)14(2)3/h5-6H,1-4H3,(H,13,15)(H,16,17)/p-1.
What are the key properties of 5-acetamido-4-(dimethylamino)-2-methoxybenzoate?
5-acetamido-4-(dimethylamino)-2-methoxybenzoate has a molecular weight of 251.26 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-(dimethylamino)-2-methoxybenzoate is sourced from PubChem (CID 6936110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).