octadecyl 2-[methoxycarbonyl(methyl)amino]acetate

C23H45NO4 — CID 91703023

IUPACoctadecyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22(25)21-24(2)23(26)27-3/h4-21H2,1-3H3
InChIKeyYCDCEVFTOGWYJX-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.49
Rot. Bonds19

About octadecyl 2-[methoxycarbonyl(methyl)amino]acetate

octadecyl 2-[methoxycarbonyl(methyl)amino]acetate (PubChem CID 91703023) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is octadecyl 2-[methoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[methoxycarbonyl(methyl)amino]acetate
PubChem CID91703023
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Nameoctadecyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22(25)21-24(2)23(26)27-3/h4-21H2,1-3H3
InChIKeyYCDCEVFTOGWYJX-UHFFFAOYSA-N
XLogP6.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.49
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

dodecyl 2-[[2-[methoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
CID 6421879
octyl 2-[ethoxycarbonyl(methyl)amino]acetate
CID 91709596
hexyl 2-[[2-[2-methoxyethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
CID 91719271
heptyl 2-[[2-[2-methoxyethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
CID 91719245
pentadecyl 2-[hexanoyl(methyl)amino]acetate
CID 91692238
octadecyl 2-[methyl(tetradecanoyl)amino]acetate
CID 141251537
heptyl 2-[cyclopropanecarbonyl(methyl)amino]acetate
CID 91704966
methyl N-hexyl-N-methylcarbamate
CID 14923771
octyl 2-[cyclopentanecarbonyl(methyl)amino]acetate
CID 91692144
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321
dioctyl propanedioate;titanium
CID 174779164
methyl 2-[(2-butoxy-2-oxoethyl)-methylamino]acetate
CID 60697821

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The IUPAC name of octadecyl 2-[methoxycarbonyl(methyl)amino]acetate (CID 91703023) is octadecyl 2-[methoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for octadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for octadecyl 2-[methoxycarbonyl(methyl)amino]acetate is CCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OC.
What is the InChIKey of octadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The InChIKey is YCDCEVFTOGWYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22(25)21-24(2)23(26)27-3/h4-21H2,1-3H3.
What are the key properties of octadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
octadecyl 2-[methoxycarbonyl(methyl)amino]acetate has a molecular weight of 399.62 g/mol, XLogP of 6.49, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[methoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91703023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).