dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate

C22H24N2O5 — CID 3882933

IUPACdimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CNC2CCCc3ccccc32)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O5/c1-28-21(26)15-10-16(22(27)29-2)12-17(11-15)24-20(25)13-23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19,23H,5,7,9,13H2,1-2H3,(H,24,25)
InChIKeyIRMQPJSPNBPEGX-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.87
Rot. Bonds6

About dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 3882933) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID3882933
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namedimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CNC2CCCc3ccccc32)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O5/c1-28-21(26)15-10-16(22(27)29-2)12-17(11-15)24-20(25)13-23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19,23H,5,7,9,13H2,1-2H3,(H,24,25)
InChIKeyIRMQPJSPNBPEGX-UHFFFAOYSA-N
XLogP2.87
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2404923
methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetate
CID 19794096
N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetamide
CID 43400828
2-(2,3-dihydro-1H-inden-1-ylamino)-N-(3-methylphenyl)acetamide
CID 43411225
N-(2-cyanoethyl)-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetamide
CID 43410832
N-(1-adamantyl)-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetamide
CID 4039079
butyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetate
CID 60680631
methyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoate
CID 133235599
methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate
CID 1133399
N-cyclopropyl-N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetamide
CID 61487918
1-piperidin-1-yl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethanone
CID 43410641
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2523881

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate (CID 3882933) is dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CNC2CCCc3ccccc32)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is IRMQPJSPNBPEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-28-21(26)15-10-16(22(27)29-2)12-17(11-15)24-20(25)13-23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19,23H,5,7,9,13H2,1-2H3,(H,24,25).
What are the key properties of dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3882933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).