[1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate

C27H47NO4 — CID 170033266

IUPAC[1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate
SMILESCCCCCCCCCCCCOCC(CNCCOCc1ccccc1)OC(=O)CC
InChIInChI=1S/C27H47NO4/c1-3-5-6-7-8-9-10-11-12-16-20-30-24-26(32-27(29)4-2)22-28-19-21-31-23-25-17-14-13-15-18-25/h13-15,17-18,26,28H,3-12,16,19-24H2,1-2H3
InChIKeyFLOBQRWVVUPKFA-UHFFFAOYSA-N
MW449.68 g/mol
LogP6.05
Rot. Bonds22

About [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate

[1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate (PubChem CID 170033266) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate.

Molecular Properties

Compound Name[1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate
PubChem CID170033266
Molecular FormulaC27H47NO4
Molecular Weight449.68 g/mol
Exact Mass449.35
IUPAC Name[1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate
SMILESCCCCCCCCCCCCOCC(CNCCOCc1ccccc1)OC(=O)CC
InChIInChI=1S/C27H47NO4/c1-3-5-6-7-8-9-10-11-12-16-20-30-24-26(32-27(29)4-2)22-28-19-21-31-23-25-17-14-13-15-18-25/h13-15,17-18,26,28H,3-12,16,19-24H2,1-2H3
InChIKeyFLOBQRWVVUPKFA-UHFFFAOYSA-N
XLogP6.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
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
azane;hexoxymethylbenzene
CID 174805489
1-octadecoxy-4-phenylmethoxybutan-2-ol
CID 10906454
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090

Frequently Asked Questions

What is the IUPAC name of [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate?
The IUPAC name of [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate (CID 170033266) is [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate.
What is the SMILES notation for [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate?
The canonical SMILES for [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate is CCCCCCCCCCCCOCC(CNCCOCc1ccccc1)OC(=O)CC.
What is the InChIKey of [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate?
The InChIKey is FLOBQRWVVUPKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO4/c1-3-5-6-7-8-9-10-11-12-16-20-30-24-26(32-27(29)4-2)22-28-19-21-31-23-25-17-14-13-15-18-25/h13-15,17-18,26,28H,3-12,16,19-24H2,1-2H3.
What are the key properties of [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate?
[1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate has a molecular weight of 449.68 g/mol, XLogP of 6.05, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate is sourced from PubChem (CID 170033266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).