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

C19H29NO3 — CID 91710670

IUPACoctyl 2-[methyl-(3-methylbenzoyl)amino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)c1cccc(C)c1
InChIInChI=1S/C19H29NO3/c1-4-5-6-7-8-9-13-23-18(21)15-20(3)19(22)17-12-10-11-16(2)14-17/h10-12,14H,4-9,13,15H2,1-3H3
InChIKeyLGGFBNPFBRLSEK-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.97
Rot. Bonds10

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

octyl 2-[methyl-(3-methylbenzoyl)amino]acetate (PubChem CID 91710670) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is octyl 2-[methyl-(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Nameoctyl 2-[methyl-(3-methylbenzoyl)amino]acetate
PubChem CID91710670
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Nameoctyl 2-[methyl-(3-methylbenzoyl)amino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)c1cccc(C)c1
InChIInChI=1S/C19H29NO3/c1-4-5-6-7-8-9-13-23-18(21)15-20(3)19(22)17-12-10-11-16(2)14-17/h10-12,14H,4-9,13,15H2,1-3H3
InChIKeyLGGFBNPFBRLSEK-UHFFFAOYSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.97
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
decyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710672
octyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715450
hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715049
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 octyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
The IUPAC name of octyl 2-[methyl-(3-methylbenzoyl)amino]acetate (CID 91710670) is octyl 2-[methyl-(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for octyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
The canonical SMILES for octyl 2-[methyl-(3-methylbenzoyl)amino]acetate is CCCCCCCCOC(=O)CN(C)C(=O)c1cccc(C)c1.
What is the InChIKey of octyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
The InChIKey is LGGFBNPFBRLSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-5-6-7-8-9-13-23-18(21)15-20(3)19(22)17-12-10-11-16(2)14-17/h10-12,14H,4-9,13,15H2,1-3H3.
What are the key properties of octyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
octyl 2-[methyl-(3-methylbenzoyl)amino]acetate has a molecular weight of 319.44 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[methyl-(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 91710670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).