octyl 2-[(2-chlorobenzoyl)-methylamino]acetate

C18H26ClNO3 — CID 91716463

IUPACoctyl 2-[(2-chlorobenzoyl)-methylamino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H26ClNO3/c1-3-4-5-6-7-10-13-23-17(21)14-20(2)18(22)15-11-8-9-12-16(15)19/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyCEZWRROFJUFQGM-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.32
Rot. Bonds10

About octyl 2-[(2-chlorobenzoyl)-methylamino]acetate

octyl 2-[(2-chlorobenzoyl)-methylamino]acetate (PubChem CID 91716463) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is octyl 2-[(2-chlorobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Nameoctyl 2-[(2-chlorobenzoyl)-methylamino]acetate
PubChem CID91716463
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Nameoctyl 2-[(2-chlorobenzoyl)-methylamino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H26ClNO3/c1-3-4-5-6-7-10-13-23-17(21)14-20(2)18(22)15-11-8-9-12-16(15)19/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyCEZWRROFJUFQGM-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.32
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

decyl 2-[(2-fluorobenzoyl)-methylamino]acetate
CID 91711916
pentyl 2-[(2-methoxybenzoyl)-methylamino]acetate
CID 91715427
pentyl 2-[methyl(naphthalene-1-carbonyl)amino]acetate
CID 91722124
heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716467
decyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716470
undecyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 91711919
decyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716594
hexyl 2-[methyl(thiophene-2-carbonyl)amino]acetate
CID 91704818
decyl 2-[methyl(thiophene-2-carbonyl)amino]acetate
CID 91704823
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321
octyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710670
undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710673

Frequently Asked Questions

What is the IUPAC name of octyl 2-[(2-chlorobenzoyl)-methylamino]acetate?
The IUPAC name of octyl 2-[(2-chlorobenzoyl)-methylamino]acetate (CID 91716463) is octyl 2-[(2-chlorobenzoyl)-methylamino]acetate.
What is the SMILES notation for octyl 2-[(2-chlorobenzoyl)-methylamino]acetate?
The canonical SMILES for octyl 2-[(2-chlorobenzoyl)-methylamino]acetate is CCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1Cl.
What is the InChIKey of octyl 2-[(2-chlorobenzoyl)-methylamino]acetate?
The InChIKey is CEZWRROFJUFQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-3-4-5-6-7-10-13-23-17(21)14-20(2)18(22)15-11-8-9-12-16(15)19/h8-9,11-12H,3-7,10,13-14H2,1-2H3.
What are the key properties of octyl 2-[(2-chlorobenzoyl)-methylamino]acetate?
octyl 2-[(2-chlorobenzoyl)-methylamino]acetate has a molecular weight of 339.86 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[(2-chlorobenzoyl)-methylamino]acetate is sourced from PubChem (CID 91716463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).