methyl 12-(1-adamantylcarbamoylamino)dodecanoate

C24H42N2O3 — CID 11223497

IUPACmethyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H42N2O3/c1-29-22(27)11-9-7-5-3-2-4-6-8-10-12-25-23(28)26-24-16-19-13-20(17-24)15-21(14-19)18-24/h19-21H,2-18H2,1H3,(H2,25,26,28)
InChIKeyLPMYMQCMDMYOIV-UHFFFAOYSA-N
MW406.61 g/mol
LogP5.33
Rot. Bonds13

About methyl 12-(1-adamantylcarbamoylamino)dodecanoate

methyl 12-(1-adamantylcarbamoylamino)dodecanoate (PubChem CID 11223497) has the molecular formula C24H42N2O3 and a molecular weight of 406.61 g/mol. Its IUPAC name is methyl 12-(1-adamantylcarbamoylamino)dodecanoate.

Molecular Properties

Compound Namemethyl 12-(1-adamantylcarbamoylamino)dodecanoate
PubChem CID11223497
Molecular FormulaC24H42N2O3
Molecular Weight406.61 g/mol
Exact Mass406.32
IUPAC Namemethyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H42N2O3/c1-29-22(27)11-9-7-5-3-2-4-6-8-10-12-25-23(28)26-24-16-19-13-20(17-24)15-21(14-19)18-24/h19-21H,2-18H2,1H3,(H2,25,26,28)
InChIKeyLPMYMQCMDMYOIV-UHFFFAOYSA-N
XLogP5.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 methyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The IUPAC name of methyl 12-(1-adamantylcarbamoylamino)dodecanoate (CID 11223497) is methyl 12-(1-adamantylcarbamoylamino)dodecanoate.
What is the SMILES notation for methyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The canonical SMILES for methyl 12-(1-adamantylcarbamoylamino)dodecanoate is COC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The InChIKey is LPMYMQCMDMYOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O3/c1-29-22(27)11-9-7-5-3-2-4-6-8-10-12-25-23(28)26-24-16-19-13-20(17-24)15-21(14-19)18-24/h19-21H,2-18H2,1H3,(H2,25,26,28).
What are the key properties of methyl 12-(1-adamantylcarbamoylamino)dodecanoate?
methyl 12-(1-adamantylcarbamoylamino)dodecanoate has a molecular weight of 406.61 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-(1-adamantylcarbamoylamino)dodecanoate is sourced from PubChem (CID 11223497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).