dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate

C21H31NO5 — CID 3567810

IUPACdimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C21H31NO5/c1-4-5-6-7-8-9-10-11-12-19(23)22-18-14-16(20(24)26-2)13-17(15-18)21(25)27-3/h13-15H,4-12H2,1-3H3,(H,22,23)
InChIKeyOSTLWSDJKJYLPG-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.73
Rot. Bonds12

About dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate

dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate (PubChem CID 3567810) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
PubChem CID3567810
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namedimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C21H31NO5/c1-4-5-6-7-8-9-10-11-12-19(23)22-18-14-16(20(24)26-2)13-17(15-18)21(25)27-3/h13-15H,4-12H2,1-3H3,(H,22,23)
InChIKeyOSTLWSDJKJYLPG-UHFFFAOYSA-N
XLogP4.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
methyl 3-(decanoylamino)benzoate
CID 142485980
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
N,N'-bis(3,5-diacetylphenyl)octanediamide
CID 15541279
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate (CID 3567810) is dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate is CCCCCCCCCCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate?
The InChIKey is OSTLWSDJKJYLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-4-5-6-7-8-9-10-11-12-19(23)22-18-14-16(20(24)26-2)13-17(15-18)21(25)27-3/h13-15H,4-12H2,1-3H3,(H,22,23).
What are the key properties of dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 3567810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).