2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid

C15H18BrNO5 — CID 119213204

IUPAC2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid
SMILESCCOc1c(Br)cc(C(=O)NC(C(=O)O)C2CC2)cc1OC
InChIInChI=1S/C15H18BrNO5/c1-3-22-13-10(16)6-9(7-11(13)21-2)14(18)17-12(15(19)20)8-4-5-8/h6-8,12H,3-5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKCPGNSPDUCGAJW-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.45
Rot. Bonds7

About 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid

2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid (PubChem CID 119213204) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid
PubChem CID119213204
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid
SMILESCCOc1c(Br)cc(C(=O)NC(C(=O)O)C2CC2)cc1OC
InChIInChI=1S/C15H18BrNO5/c1-3-22-13-10(16)6-9(7-11(13)21-2)14(18)17-12(15(19)20)8-4-5-8/h6-8,12H,3-5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKCPGNSPDUCGAJW-UHFFFAOYSA-N
XLogP2.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-[(3-ethoxy-4-methoxybenzoyl)amino]acetic acid
CID 62696695
2-cyclopropyl-2-[(3,5-dibromobenzoyl)amino]acetic acid
CID 107971371
N-(2-amino-1-cyclopropylethyl)-3-bromo-5-methoxy-4-propoxybenzamide;hydrochloride
CID 119614778
3-bromo-4-ethoxy-5-methoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449468
3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide
CID 9466612
3-bromo-4-ethoxy-N-(4-iodophenyl)-5-methoxybenzamide
CID 3348893
N-(2-amino-2-phenylethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119527394
3-bromo-4-ethoxy-5-methoxy-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 55715764
3-bromo-4-ethoxy-5-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499914
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
3-bromo-4-ethoxy-5-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509775
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119600537

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid (CID 119213204) is 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid is CCOc1c(Br)cc(C(=O)NC(C(=O)O)C2CC2)cc1OC.
What is the InChIKey of 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid?
The InChIKey is KCPGNSPDUCGAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-3-22-13-10(16)6-9(7-11(13)21-2)14(18)17-12(15(19)20)8-4-5-8/h6-8,12H,3-5H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid?
2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid has a molecular weight of 372.22 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid is sourced from PubChem (CID 119213204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).