[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate

C24H32N2O4 — CID 8528825

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H32N2O4/c1-15-3-4-16(2)20(7-15)26-21(27)14-30-22(28)5-6-25-23(29)24-11-17-8-18(12-24)10-19(9-17)13-24/h3-4,7,17-19H,5-6,8-14H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyMITHUXIHQYETEG-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.51
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate (PubChem CID 8528825) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
PubChem CID8528825
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H32N2O4/c1-15-3-4-16(2)20(7-15)26-21(27)14-30-22(28)5-6-25-23(29)24-11-17-8-18(12-24)10-19(9-17)13-24/h3-4,7,17-19H,5-6,8-14H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyMITHUXIHQYETEG-UHFFFAOYSA-N
XLogP3.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528675
N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398365
(2-amino-2-oxoethyl) 3-(adamantane-1-carbonylamino)propanoate
CID 8528535
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8529028
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 55465499
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8509142
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759288
(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate
CID 8528544
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-ethylanilino)-4-oxobutanoate
CID 9067633
N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 42038913

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate (CID 8528825) is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate is Cc1ccc(C)c(NC(=O)COC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate?
The InChIKey is MITHUXIHQYETEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-15-3-4-16(2)20(7-15)26-21(27)14-30-22(28)5-6-25-23(29)24-11-17-8-18(12-24)10-19(9-17)13-24/h3-4,7,17-19H,5-6,8-14H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate has a molecular weight of 412.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8528825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).