bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C28H32N3O4+ — CID 2487797

IUPACbis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCOc1ccc(NC(=O)C[NH+](CC(=O)Nc2ccc(OC)cc2)[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C28H31N3O4/c1-34-23-14-10-21(11-15-23)29-27(32)18-31(26-9-5-7-20-6-3-4-8-25(20)26)19-28(33)30-22-12-16-24(35-2)17-13-22/h3-4,6,8,10-17,26H,5,7,9,18-19H2,1-2H3,(H,29,32)(H,30,33)/p+1/t26-/m1/s1
InChIKeyRDPUCMKIBUQIRB-AREMUKBSSA-O
MW474.58 g/mol
LogP3.24
Rot. Bonds9

About bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 2487797) has the molecular formula C28H32N3O4+ and a molecular weight of 474.58 g/mol. Its IUPAC name is bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Namebis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID2487797
Molecular FormulaC28H32N3O4+
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Namebis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCOc1ccc(NC(=O)C[NH+](CC(=O)Nc2ccc(OC)cc2)[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C28H31N3O4/c1-34-23-14-10-21(11-15-23)29-27(32)18-31(26-9-5-7-20-6-3-4-8-25(20)26)19-28(33)30-22-12-16-24(35-2)17-13-22/h3-4,6,8,10-17,26H,5,7,9,18-19H2,1-2H3,(H,29,32)(H,30,33)/p+1/t26-/m1/s1
InChIKeyRDPUCMKIBUQIRB-AREMUKBSSA-O
XLogP3.24
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509722
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260498
methyl-[2-(3-methylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260580
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9198773
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
2,3-dihydro-1H-inden-1-yl N-(4-methoxyphenyl)carbamate
CID 102129679
(2R)-N-(4-methoxyphenyl)-1-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrrolidine-2-carboxamide
CID 124742130
methyl-[2-(2-methylanilino)-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260623
bicyclo[4.1.0]hepta-1,3,5-triene;2-hydroxy-N-(4-methoxyphenyl)acetamide
CID 67711716
N-(4-acetamidophenyl)-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 9261093
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9261107
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 8780128

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 2487797) is bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is COc1ccc(NC(=O)C[NH+](CC(=O)Nc2ccc(OC)cc2)[C@@H]2CCCc3ccccc32)cc1.
What is the InChIKey of bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is RDPUCMKIBUQIRB-AREMUKBSSA-O. The full InChI is InChI=1S/C28H31N3O4/c1-34-23-14-10-21(11-15-23)29-27(32)18-31(26-9-5-7-20-6-3-4-8-25(20)26)19-28(33)30-22-12-16-24(35-2)17-13-22/h3-4,6,8,10-17,26H,5,7,9,18-19H2,1-2H3,(H,29,32)(H,30,33)/p+1/t26-/m1/s1.
What are the key properties of bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 474.58 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 2487797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).