3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid

C18H19BrN2O5 — CID 17059391

IUPAC3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)cc(Br)c1OCC(N)=O
InChIInChI=1S/C18H19BrN2O5/c1-10-12(18(23)24)4-3-5-14(10)21-8-11-6-13(19)17(15(7-11)25-2)26-9-16(20)22/h3-7,21H,8-9H2,1-2H3,(H2,20,22)(H,23,24)
InChIKeyQSFQNUQVTVHYMX-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.94
Rot. Bonds8

About 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid

3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid (PubChem CID 17059391) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
PubChem CID17059391
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)cc(Br)c1OCC(N)=O
InChIInChI=1S/C18H19BrN2O5/c1-10-12(18(23)24)4-3-5-14(10)21-8-11-6-13(19)17(15(7-11)25-2)26-9-16(20)22/h3-7,21H,8-9H2,1-2H3,(H2,20,22)(H,23,24)
InChIKeyQSFQNUQVTVHYMX-UHFFFAOYSA-N
XLogP2.94
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid with MolForge

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Related Compounds

3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
4-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059393
2-[2-bromo-6-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 1017380
3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
CID 17058241
3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid
CID 17058253
2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]acetamide
CID 2996906
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 66543878
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid (CID 17059391) is 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid is COc1cc(CNc2cccc(C(=O)O)c2C)cc(Br)c1OCC(N)=O.
What is the InChIKey of 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is QSFQNUQVTVHYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-10-12(18(23)24)4-3-5-14(10)21-8-11-6-13(19)17(15(7-11)25-2)26-9-16(20)22/h3-7,21H,8-9H2,1-2H3,(H2,20,22)(H,23,24).
What are the key properties of 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 423.26 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17059391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).