5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid

C20H17ClN2O4 — CID 17058502

IUPAC5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid
SMILESNC(=O)COc1ccc2ccccc2c1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H17ClN2O4/c21-17-7-6-13(9-15(17)20(25)26)23-10-16-14-4-2-1-3-12(14)5-8-18(16)27-11-19(22)24/h1-9,23H,10-11H2,(H2,22,24)(H,25,26)
InChIKeyFWXSADRARASBDY-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.67
Rot. Bonds7

About 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid

5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid (PubChem CID 17058502) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid
PubChem CID17058502
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid
SMILESNC(=O)COc1ccc2ccccc2c1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H17ClN2O4/c21-17-7-6-13(9-15(17)20(25)26)23-10-16-14-4-2-1-3-12(14)5-8-18(16)27-11-19(22)24/h1-9,23H,10-11H2,(H2,22,24)(H,25,26)
InChIKeyFWXSADRARASBDY-UHFFFAOYSA-N
XLogP3.67
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid
CID 17058514
2-[1-(ethylaminomethyl)naphthalen-2-yl]oxyacetamide;hydrochloride
CID 17053536
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058497
2-[1-[(2-hydroxypropylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053529
2-(2-amino-2-oxoethoxy)naphthalene-1-carboxylic acid
CID 964401
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid
CID 17058507
2-[1-[[3-(methylamino)propylamino]methyl]naphthalen-2-yl]oxyacetamide
CID 17053595
2-[2-chloro-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
CID 2992439
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid
CID 66539065
N-(4-methylphenyl)-2-[1-[(4-sulfamoylanilino)methyl]naphthalen-2-yl]oxyacetamide
CID 66539148

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid (CID 17058502) is 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid is NC(=O)COc1ccc2ccccc2c1CNc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid?
The InChIKey is FWXSADRARASBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c21-17-7-6-13(9-15(17)20(25)26)23-10-16-14-4-2-1-3-12(14)5-8-18(16)27-11-19(22)24/h1-9,23H,10-11H2,(H2,22,24)(H,25,26).
What are the key properties of 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid?
5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid has a molecular weight of 384.82 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 17058502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).