[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

C28H32N2O5 — CID 55465499

IUPAC[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCc1ccc(Oc2ccccc2NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H32N2O5/c1-18-6-8-22(9-7-18)35-24-5-3-2-4-23(24)30-25(31)17-34-26(32)16-29-27(33)28-13-19-10-20(14-28)12-21(11-19)15-28/h2-9,19-21H,10-17H2,1H3,(H,29,33)(H,30,31)
InChIKeyPZFRBKKBZWDDKB-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.60
Rot. Bonds8

About [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 55465499) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID55465499
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCc1ccc(Oc2ccccc2NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H32N2O5/c1-18-6-8-22(9-7-18)35-24-5-3-2-4-23(24)30-25(31)17-34-26(32)16-29-27(33)28-13-19-10-20(14-28)12-21(11-19)15-28/h2-9,19-21H,10-17H2,1H3,(H,29,33)(H,30,31)
InChIKeyPZFRBKKBZWDDKB-UHFFFAOYSA-N
XLogP4.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(3-fluorophenoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 55980707
N-[2-(2-ethoxyanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 51185847
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3971040
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528825
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528675
[2-(methylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3667781
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 42460546
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46694823
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 4-methoxybenzoate
CID 41174435
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190874

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (CID 55465499) is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is Cc1ccc(Oc2ccccc2NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is PZFRBKKBZWDDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-18-6-8-22(9-7-18)35-24-5-3-2-4-23(24)30-25(31)17-34-26(32)16-29-27(33)28-13-19-10-20(14-28)12-21(11-19)15-28/h2-9,19-21H,10-17H2,1H3,(H,29,33)(H,30,31).
What are the key properties of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 476.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 55465499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).