ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate

C28H41NO3 — CID 138964405

IUPACethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate
SMILESCCCCCCCC[C@](CN(Cc1ccccc1)Cc1ccccc1)(OC)C(=O)OCC
InChIInChI=1S/C28H41NO3/c1-4-6-7-8-9-16-21-28(31-3,27(30)32-5-2)24-29(22-25-17-12-10-13-18-25)23-26-19-14-11-15-20-26/h10-15,17-20H,4-9,16,21-24H2,1-3H3/t28-/m1/s1
InChIKeyWNBUDWSGMOQNBL-MUUNZHRXSA-N
MW439.64 g/mol
LogP6.39
Rot. Bonds16

About ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate

ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate (PubChem CID 138964405) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate
PubChem CID138964405
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Nameethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate
SMILESCCCCCCCC[C@](CN(Cc1ccccc1)Cc1ccccc1)(OC)C(=O)OCC
InChIInChI=1S/C28H41NO3/c1-4-6-7-8-9-16-21-28(31-3,27(30)32-5-2)24-29(22-25-17-12-10-13-18-25)23-26-19-14-11-15-20-26/h10-15,17-20H,4-9,16,21-24H2,1-3H3/t28-/m1/s1
InChIKeyWNBUDWSGMOQNBL-MUUNZHRXSA-N
XLogP6.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.39
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate?
The IUPAC name of ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate (CID 138964405) is ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate.
What is the SMILES notation for ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate?
The canonical SMILES for ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate is CCCCCCCC[C@](CN(Cc1ccccc1)Cc1ccccc1)(OC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate?
The InChIKey is WNBUDWSGMOQNBL-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H41NO3/c1-4-6-7-8-9-16-21-28(31-3,27(30)32-5-2)24-29(22-25-17-12-10-13-18-25)23-26-19-14-11-15-20-26/h10-15,17-20H,4-9,16,21-24H2,1-3H3/t28-/m1/s1.
What are the key properties of ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate?
ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate has a molecular weight of 439.64 g/mol, XLogP of 6.39, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate is sourced from PubChem (CID 138964405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).