[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate

C33H35NO3 — CID 4841269

IUPAC[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H35NO3/c35-30(34(21-25-10-4-1-5-11-25)22-26-12-6-2-7-13-26)23-37-31(36)33-19-27-16-28(20-33)18-32(17-27,24-33)29-14-8-3-9-15-29/h1-15,27-28H,16-24H2
InChIKeyMMEZTOSDCHLJNE-UHFFFAOYSA-N
MW493.65 g/mol
LogP6.30
Rot. Bonds8

About [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate

[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate (PubChem CID 4841269) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
PubChem CID4841269
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H35NO3/c35-30(34(21-25-10-4-1-5-11-25)22-26-12-6-2-7-13-26)23-37-31(36)33-19-27-16-28(20-33)18-32(17-27,24-33)29-14-8-3-9-15-29/h1-15,27-28H,16-24H2
InChIKeyMMEZTOSDCHLJNE-UHFFFAOYSA-N
XLogP6.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate (CID 4841269) is [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate?
The InChIKey is MMEZTOSDCHLJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO3/c35-30(34(21-25-10-4-1-5-11-25)22-26-12-6-2-7-13-26)23-37-31(36)33-19-27-16-28(20-33)18-32(17-27,24-33)29-14-8-3-9-15-29/h1-15,27-28H,16-24H2.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate?
[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 4841269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).