methyl 3,4-bis(tetradecanoylamino)benzoate

C36H62N2O4 — CID 154194346

IUPACmethyl 3,4-bis(tetradecanoylamino)benzoate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OC)cc1NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H62N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-34(39)37-32-29-28-31(36(41)42-3)30-33(32)38-35(40)27-25-23-21-19-17-15-13-11-9-7-5-2/h28-30H,4-27H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyPCXGEMVDECEVTI-UHFFFAOYSA-N
MW586.90 g/mol
LogP10.75
Rot. Bonds27

About methyl 3,4-bis(tetradecanoylamino)benzoate

methyl 3,4-bis(tetradecanoylamino)benzoate (PubChem CID 154194346) has the molecular formula C36H62N2O4 and a molecular weight of 586.90 g/mol. Its IUPAC name is methyl 3,4-bis(tetradecanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,4-bis(tetradecanoylamino)benzoate
PubChem CID154194346
Molecular FormulaC36H62N2O4
Molecular Weight586.90 g/mol
Exact Mass586.47
IUPAC Namemethyl 3,4-bis(tetradecanoylamino)benzoate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OC)cc1NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H62N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-34(39)37-32-29-28-31(36(41)42-3)30-33(32)38-35(40)27-25-23-21-19-17-15-13-11-9-7-5-2/h28-30H,4-27H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyPCXGEMVDECEVTI-UHFFFAOYSA-N
XLogP10.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(decanoylamino)benzoate
CID 142485980
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
methyl 4-(6-bromohexanoylamino)-3-methylbenzoate
CID 69206251
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
methyl 4-(methylamino)-3-(propanoylamino)benzoate
CID 75176248
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(tetradecanoylamino)benzoate?
The IUPAC name of methyl 3,4-bis(tetradecanoylamino)benzoate (CID 154194346) is methyl 3,4-bis(tetradecanoylamino)benzoate.
What is the SMILES notation for methyl 3,4-bis(tetradecanoylamino)benzoate?
The canonical SMILES for methyl 3,4-bis(tetradecanoylamino)benzoate is CCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OC)cc1NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of methyl 3,4-bis(tetradecanoylamino)benzoate?
The InChIKey is PCXGEMVDECEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-34(39)37-32-29-28-31(36(41)42-3)30-33(32)38-35(40)27-25-23-21-19-17-15-13-11-9-7-5-2/h28-30H,4-27H2,1-3H3,(H,37,39)(H,38,40).
What are the key properties of methyl 3,4-bis(tetradecanoylamino)benzoate?
methyl 3,4-bis(tetradecanoylamino)benzoate has a molecular weight of 586.90 g/mol, XLogP of 10.75, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(tetradecanoylamino)benzoate is sourced from PubChem (CID 154194346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).