3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid

C17H17BrN2O5 — CID 17058751

IUPAC3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(Br)ccc1OCC(N)=O
InChIInChI=1S/C17H17BrN2O5/c1-24-15-4-2-10(17(22)23)7-13(15)20-8-11-6-12(18)3-5-14(11)25-9-16(19)21/h2-7,20H,8-9H2,1H3,(H2,19,21)(H,22,23)
InChIKeyCVEPUEYCKIYRHL-UHFFFAOYSA-N
MW409.24 g/mol
LogP2.63
Rot. Bonds8

About 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid

3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 17058751) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid
PubChem CID17058751
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Name3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(Br)ccc1OCC(N)=O
InChIInChI=1S/C17H17BrN2O5/c1-24-15-4-2-10(17(22)23)7-13(15)20-8-11-6-12(18)3-5-14(11)25-9-16(19)21/h2-7,20H,8-9H2,1H3,(H2,19,21)(H,22,23)
InChIKeyCVEPUEYCKIYRHL-UHFFFAOYSA-N
XLogP2.63
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059836
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059589
4-[(5-bromo-2-methoxyanilino)methyl]benzamide
CID 61059474
4-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059393
3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
CID 63742453
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
CID 63743460
4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 17059187
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
2-[4-bromo-2-[(2-hydroxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053771

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid (CID 17058751) is 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1cc(Br)ccc1OCC(N)=O.
What is the InChIKey of 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is CVEPUEYCKIYRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-24-15-4-2-10(17(22)23)7-13(15)20-8-11-6-12(18)3-5-14(11)25-9-16(19)21/h2-7,20H,8-9H2,1H3,(H2,19,21)(H,22,23).
What are the key properties of 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid?
3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 409.24 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17058751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).