[2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

C22H28N2O4 — CID 4998204

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C22H28N2O4/c1-24(18-5-3-2-4-6-18)19(25)14-28-20(26)13-23-21(27)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17H,7-14H2,1H3,(H,23,27)
InChIKeyHDDNIQXONGFQOP-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.53
Rot. Bonds6

About [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

[2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 4998204) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID4998204
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C22H28N2O4/c1-24(18-5-3-2-4-6-18)19(25)14-28-20(26)13-23-21(27)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17H,7-14H2,1H3,(H,23,27)
InChIKeyHDDNIQXONGFQOP-UHFFFAOYSA-N
XLogP2.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (CID 4998204) is [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is HDDNIQXONGFQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-24(18-5-3-2-4-6-18)19(25)14-28-20(26)13-23-21(27)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17H,7-14H2,1H3,(H,23,27).
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 384.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 4998204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).