N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide

C12H15BrN2O4 — CID 113268416

IUPACN-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)NCCOCC(N)=O
InChIInChI=1S/C12H15BrN2O4/c1-18-10-6-8(13)2-3-9(10)12(17)15-4-5-19-7-11(14)16/h2-3,6H,4-5,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyCRIRLAQTZMMVEO-UHFFFAOYSA-N
MW331.17 g/mol
LogP0.69
Rot. Bonds7

About N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide

N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide (PubChem CID 113268416) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide
PubChem CID113268416
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC NameN-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)NCCOCC(N)=O
InChIInChI=1S/C12H15BrN2O4/c1-18-10-6-8(13)2-3-9(10)12(17)15-4-5-19-7-11(14)16/h2-3,6H,4-5,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyCRIRLAQTZMMVEO-UHFFFAOYSA-N
XLogP0.69
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid
CID 113295972
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
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2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-4,5-dimethoxybenzamide
CID 106233325
4-bromo-2-methoxy-N-(2-methylsulfanylethyl)benzamide
CID 78987502
4-bromo-N-(4-hydroxypentyl)-2-methoxybenzamide
CID 107300567
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-2-methoxybenzamide
CID 83121333
N-(2-amino-2-methylpropyl)-4-bromo-2-methoxybenzamide
CID 81482472
4-bromo-2-methoxy-N-(2-phenylethyl)benzamide
CID 22346935
4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide
CID 78994367
[(4-bromo-2-methoxybenzoyl)amino]urea
CID 115370230
4-bromo-2-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 78987486
4-bromo-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide
CID 172609997

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide?
The IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide (CID 113268416) is N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide is COc1cc(Br)ccc1C(=O)NCCOCC(N)=O.
What is the InChIKey of N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide?
The InChIKey is CRIRLAQTZMMVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-18-10-6-8(13)2-3-9(10)12(17)15-4-5-19-7-11(14)16/h2-3,6H,4-5,7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide?
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide has a molecular weight of 331.17 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide is sourced from PubChem (CID 113268416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).