hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate

C17H25NO4 — CID 91715049

IUPAChexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C17H25NO4/c1-4-5-6-7-11-22-16(19)13-18(2)17(20)14-9-8-10-15(12-14)21-3/h8-10,12H,4-7,11,13H2,1-3H3
InChIKeyYRAUKJCNOAUWLY-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.89
Rot. Bonds9

About hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate

hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate (PubChem CID 91715049) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namehexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
PubChem CID91715049
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namehexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C17H25NO4/c1-4-5-6-7-11-22-16(19)13-18(2)17(20)14-9-8-10-15(12-14)21-3/h8-10,12H,4-7,11,13H2,1-3H3
InChIKeyYRAUKJCNOAUWLY-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715450
pentyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715426
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321
undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710673
octyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710670
decyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710672
pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate
CID 91711909
nonyl 3-[(3-methoxybenzoyl)amino]propanoate
CID 91715386
undecyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 91711919
decyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716470
heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716467
methane;pentyl 3-methoxybenzoate
CID 175424879

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate?
The IUPAC name of hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate (CID 91715049) is hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate.
What is the SMILES notation for hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate?
The canonical SMILES for hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate is CCCCCCOC(=O)CN(C)C(=O)c1cccc(OC)c1.
What is the InChIKey of hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate?
The InChIKey is YRAUKJCNOAUWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-5-6-7-11-22-16(19)13-18(2)17(20)14-9-8-10-15(12-14)21-3/h8-10,12H,4-7,11,13H2,1-3H3.
What are the key properties of hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate?
hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate has a molecular weight of 307.39 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate is sourced from PubChem (CID 91715049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).