dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate

C21H18N2O5 — CID 108884661

IUPACdimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C21H18N2O5/c1-27-19(24)14-10-11-16(20(25)28-2)18(12-14)23-21(26)22-17-9-5-7-13-6-3-4-8-15(13)17/h3-12H,1-2H3,(H2,22,23,26)
InChIKeyVTESWAMXNZLDHV-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.06
Rot. Bonds4

About dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate

dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate (PubChem CID 108884661) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
PubChem CID108884661
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namedimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C21H18N2O5/c1-27-19(24)14-10-11-16(20(25)28-2)18(12-14)23-21(26)22-17-9-5-7-13-6-3-4-8-15(13)17/h3-12H,1-2H3,(H2,22,23,26)
InChIKeyVTESWAMXNZLDHV-UHFFFAOYSA-N
XLogP4.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-[(2-naphthalen-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 7314091
dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108895118
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
dimethyl 2-(2-naphthalen-2-yloxybutanoylamino)benzene-1,4-dicarboxylate
CID 43915556
dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate
CID 108899471
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate
CID 100601243
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate (CID 108884661) is dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2cccc3ccccc23)c1.
What is the InChIKey of dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate?
The InChIKey is VTESWAMXNZLDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-27-19(24)14-10-11-16(20(25)28-2)18(12-14)23-21(26)22-17-9-5-7-13-6-3-4-8-15(13)17/h3-12H,1-2H3,(H2,22,23,26).
What are the key properties of dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate has a molecular weight of 378.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 108884661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).