4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid

C28H26N2O4 — CID 66539065

IUPAC4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid
SMILESCc1ccc(NC(=O)COc2ccc3ccccc3c2CNc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C28H26N2O4/c1-18-7-12-22(13-8-18)30-27(31)17-34-26-14-11-20-5-3-4-6-23(20)24(26)16-29-25-15-21(28(32)33)10-9-19(25)2/h3-15,29H,16-17H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyLNWWGOAEYXAEKW-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.78
Rot. Bonds8

About 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid

4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid (PubChem CID 66539065) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid
PubChem CID66539065
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid
SMILESCc1ccc(NC(=O)COc2ccc3ccccc3c2CNc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C28H26N2O4/c1-18-7-12-22(13-8-18)30-27(31)17-34-26-14-11-20-5-3-4-6-23(20)24(26)16-29-25-15-21(28(32)33)10-9-19(25)2/h3-15,29H,16-17H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyLNWWGOAEYXAEKW-UHFFFAOYSA-N
XLogP5.78
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-2-[1-[(4-sulfamoylanilino)methyl]naphthalen-2-yl]oxyacetamide
CID 66539148
3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 17058333
N-(4-methylphenyl)-2-[1-[(3-pyridin-2-yloxypropylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 66526190
2-[2-bromo-4-[(2,5-dimethylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126253222
4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539562
3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539479
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid
CID 17059568
4-methyl-3-[(2-phenoxyacetyl)amino]benzoic acid
CID 18070473
2-[1-[(benzylamino)methyl]naphthalen-2-yl]oxy-N-tert-butylacetamide
CID 17053617
4-tert-butyl-N-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235006
2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid
CID 17058514
3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-methoxybenzoic acid
CID 28675994

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid (CID 66539065) is 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid is Cc1ccc(NC(=O)COc2ccc3ccccc3c2CNc2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid?
The InChIKey is LNWWGOAEYXAEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-18-7-12-22(13-8-18)30-27(31)17-34-26-14-11-20-5-3-4-6-23(20)24(26)16-29-25-15-21(28(32)33)10-9-19(25)2/h3-15,29H,16-17H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid?
4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid is sourced from PubChem (CID 66539065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).