methyl 2-[methyl(3-oxododecanoyl)amino]benzoate

C21H31NO4 — CID 87566674

IUPACmethyl 2-[methyl(3-oxododecanoyl)amino]benzoate
SMILESCCCCCCCCCC(=O)CC(=O)N(C)c1ccccc1C(=O)OC
InChIInChI=1S/C21H31NO4/c1-4-5-6-7-8-9-10-13-17(23)16-20(24)22(2)19-15-12-11-14-18(19)21(25)26-3/h11-12,14-15H,4-10,13,16H2,1-3H3
InChIKeyUOTNODXDIGFPCS-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.54
Rot. Bonds12

About methyl 2-[methyl(3-oxododecanoyl)amino]benzoate

methyl 2-[methyl(3-oxododecanoyl)amino]benzoate (PubChem CID 87566674) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is methyl 2-[methyl(3-oxododecanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl(3-oxododecanoyl)amino]benzoate
PubChem CID87566674
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namemethyl 2-[methyl(3-oxododecanoyl)amino]benzoate
SMILESCCCCCCCCCC(=O)CC(=O)N(C)c1ccccc1C(=O)OC
InChIInChI=1S/C21H31NO4/c1-4-5-6-7-8-9-10-13-17(23)16-20(24)22(2)19-15-12-11-14-18(19)21(25)26-3/h11-12,14-15H,4-10,13,16H2,1-3H3
InChIKeyUOTNODXDIGFPCS-UHFFFAOYSA-N
XLogP4.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-[3-cyclopentylpropanoyl(methyl)amino]benzoate
CID 43409536
methyl 2-(2-oxohexyl)benzoate
CID 11128232
methyl benzoate;undecan-6-one
CID 174958584
methyl 2-[(2-bromoacetyl)-propylamino]benzoate
CID 21480472
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate
CID 112812111
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate
CID 149165103
dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate
CID 141477953
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
1-(2-fluorophenyl)octane-1,3-dione
CID 43138821

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(3-oxododecanoyl)amino]benzoate?
The IUPAC name of methyl 2-[methyl(3-oxododecanoyl)amino]benzoate (CID 87566674) is methyl 2-[methyl(3-oxododecanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-[methyl(3-oxododecanoyl)amino]benzoate?
The canonical SMILES for methyl 2-[methyl(3-oxododecanoyl)amino]benzoate is CCCCCCCCCC(=O)CC(=O)N(C)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[methyl(3-oxododecanoyl)amino]benzoate?
The InChIKey is UOTNODXDIGFPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-5-6-7-8-9-10-13-17(23)16-20(24)22(2)19-15-12-11-14-18(19)21(25)26-3/h11-12,14-15H,4-10,13,16H2,1-3H3.
What are the key properties of methyl 2-[methyl(3-oxododecanoyl)amino]benzoate?
methyl 2-[methyl(3-oxododecanoyl)amino]benzoate has a molecular weight of 361.48 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(3-oxododecanoyl)amino]benzoate is sourced from PubChem (CID 87566674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).