dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate

C18H23NO5 — CID 46798654

IUPACdimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC2CCCCC2)cc(C(=O)OC)c1
InChIInChI=1S/C18H23NO5/c1-23-17(21)13-9-14(18(22)24-2)11-15(10-13)19-16(20)8-12-6-4-3-5-7-12/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyVPDQQFOHAIVFOK-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.17
Rot. Bonds5

About dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate (PubChem CID 46798654) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
PubChem CID46798654
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namedimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC2CCCCC2)cc(C(=O)OC)c1
InChIInChI=1S/C18H23NO5/c1-23-17(21)13-9-14(18(22)24-2)11-15(10-13)19-16(20)8-12-6-4-3-5-7-12/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyVPDQQFOHAIVFOK-UHFFFAOYSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium
CID 2368083
dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673725
dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8583512
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
2-cyclopentyl-N-(3,4-dimethoxyphenyl)acetamide
CID 2682853
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 119673692
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673691
dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124833319
dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 26183339
trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 991046

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate (CID 46798654) is dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CC2CCCCC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is VPDQQFOHAIVFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-23-17(21)13-9-14(18(22)24-2)11-15(10-13)19-16(20)8-12-6-4-3-5-7-12/h9-12H,3-8H2,1-2H3,(H,19,20).
What are the key properties of dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 46798654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).