dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate

C19H27N2O5+ — CID 8583512

IUPACdimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C[NH+]2CCCCCCC2)cc(C(=O)OC)c1
InChIInChI=1S/C19H26N2O5/c1-25-18(23)14-10-15(19(24)26-2)12-16(11-14)20-17(22)13-21-8-6-4-3-5-7-9-21/h10-12H,3-9,13H2,1-2H3,(H,20,22)/p+1
InChIKeyUGRLLCYJYRVWPG-UHFFFAOYSA-O
MW363.43 g/mol
LogP1.05
Rot. Bonds5

About dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 8583512) has the molecular formula C19H27N2O5+ and a molecular weight of 363.43 g/mol. Its IUPAC name is dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID8583512
Molecular FormulaC19H27N2O5+
Molecular Weight363.43 g/mol
Exact Mass363.19
IUPAC Namedimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C[NH+]2CCCCCCC2)cc(C(=O)OC)c1
InChIInChI=1S/C19H26N2O5/c1-25-18(23)14-10-15(19(24)26-2)12-16(11-14)20-17(22)13-21-8-6-4-3-5-7-9-21/h10-12H,3-9,13H2,1-2H3,(H,20,22)/p+1
InChIKeyUGRLLCYJYRVWPG-UHFFFAOYSA-O
XLogP1.05
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium
CID 2368083
4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8895842
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate
CID 8896036
2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 2655283
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate (CID 8583512) is dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C[NH+]2CCCCCCC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is UGRLLCYJYRVWPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O5/c1-25-18(23)14-10-15(19(24)26-2)12-16(11-14)20-17(22)13-21-8-6-4-3-5-7-9-21/h10-12H,3-9,13H2,1-2H3,(H,20,22)/p+1.
What are the key properties of dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 363.43 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 8583512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).