(1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate

C36H63NO7 — CID 70452351

IUPAC(1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate
SMILESCCCCCCCCCCCCCCCC(CC(=O)Nc1ccccc1)OC(=O)COCCOCCOCCOCCCC
InChIInChI=1S/C36H63NO7/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-34(31-35(38)37-33-21-18-17-19-22-33)44-36(39)32-43-30-29-42-28-27-41-26-25-40-24-6-4-2/h17-19,21-22,34H,3-16,20,23-32H2,1-2H3,(H,37,38)
InChIKeySGXQRJHFTCGPOG-UHFFFAOYSA-N
MW621.90 g/mol
LogP8.27
Rot. Bonds32

About (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate

(1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate (PubChem CID 70452351) has the molecular formula C36H63NO7 and a molecular weight of 621.90 g/mol. Its IUPAC name is (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name(1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate
PubChem CID70452351
Molecular FormulaC36H63NO7
Molecular Weight621.90 g/mol
Exact Mass621.46
IUPAC Name(1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate
SMILESCCCCCCCCCCCCCCCC(CC(=O)Nc1ccccc1)OC(=O)COCCOCCOCCOCCCC
InChIInChI=1S/C36H63NO7/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-34(31-35(38)37-33-21-18-17-19-22-33)44-36(39)32-43-30-29-42-28-27-41-26-25-40-24-6-4-2/h17-19,21-22,34H,3-16,20,23-32H2,1-2H3,(H,37,38)
InChIKeySGXQRJHFTCGPOG-UHFFFAOYSA-N
XLogP8.27
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.90
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-pentyl-N-phenylnonanamide
CID 155185761
2-butoxy-N-phenyldodecanamide
CID 70626065
4-amino-N-phenyldodecanamide
CID 154099763
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
[(2R)-3-hexadecoxy-2-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
CID 71586856
heptadecan-9-yl 2-(5-oxopentoxy)acetate
CID 168966474
phenacyl (3R)-3-dodecanoyloxytetradecanoate
CID 67359717
undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate
CID 168966476
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
3,4-dimethoxy-N-phenylbutanamide
CID 57160536

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate?
The IUPAC name of (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate (CID 70452351) is (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate.
What is the SMILES notation for (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate?
The canonical SMILES for (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate is CCCCCCCCCCCCCCCC(CC(=O)Nc1ccccc1)OC(=O)COCCOCCOCCOCCCC.
What is the InChIKey of (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate?
The InChIKey is SGXQRJHFTCGPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63NO7/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-34(31-35(38)37-33-21-18-17-19-22-33)44-36(39)32-43-30-29-42-28-27-41-26-25-40-24-6-4-2/h17-19,21-22,34H,3-16,20,23-32H2,1-2H3,(H,37,38).
What are the key properties of (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate?
(1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate has a molecular weight of 621.90 g/mol, XLogP of 8.27, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate is sourced from PubChem (CID 70452351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).