decyl 2-[methyl-(3-methylbenzoyl)amino]acetate

C21H33NO3 — CID 91710672

IUPACdecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
SMILESCCCCCCCCCCOC(=O)CN(C)C(=O)c1cccc(C)c1
InChIInChI=1S/C21H33NO3/c1-4-5-6-7-8-9-10-11-15-25-20(23)17-22(3)21(24)19-14-12-13-18(2)16-19/h12-14,16H,4-11,15,17H2,1-3H3
InChIKeyAUDAXUIXZUCITC-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.75
Rot. Bonds12

About decyl 2-[methyl-(3-methylbenzoyl)amino]acetate

decyl 2-[methyl-(3-methylbenzoyl)amino]acetate (PubChem CID 91710672) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is decyl 2-[methyl-(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Namedecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
PubChem CID91710672
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Namedecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
SMILESCCCCCCCCCCOC(=O)CN(C)C(=O)c1cccc(C)c1
InChIInChI=1S/C21H33NO3/c1-4-5-6-7-8-9-10-11-15-25-20(23)17-22(3)21(24)19-14-12-13-18(2)16-19/h12-14,16H,4-11,15,17H2,1-3H3
InChIKeyAUDAXUIXZUCITC-UHFFFAOYSA-N
XLogP4.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710673
octyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710670
hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715049
octyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715450
pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate
CID 91711909
pentyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715426
butyl 2-[methyl-(4-methylbenzoyl)amino]acetate
CID 91710677
decyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716470
heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716467
undecyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 91711919
heptadecyl 3-methylbenzoate
CID 530478
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321

Frequently Asked Questions

What is the IUPAC name of decyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
The IUPAC name of decyl 2-[methyl-(3-methylbenzoyl)amino]acetate (CID 91710672) is decyl 2-[methyl-(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for decyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
The canonical SMILES for decyl 2-[methyl-(3-methylbenzoyl)amino]acetate is CCCCCCCCCCOC(=O)CN(C)C(=O)c1cccc(C)c1.
What is the InChIKey of decyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
The InChIKey is AUDAXUIXZUCITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-4-5-6-7-8-9-10-11-15-25-20(23)17-22(3)21(24)19-14-12-13-18(2)16-19/h12-14,16H,4-11,15,17H2,1-3H3.
What are the key properties of decyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
decyl 2-[methyl-(3-methylbenzoyl)amino]acetate has a molecular weight of 347.50 g/mol, XLogP of 4.75, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[methyl-(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 91710672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).