propyl 12-(1-adamantylcarbamoylamino)dodecanoate

C26H46N2O3 — CID 11373914

IUPACpropyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46N2O3/c1-2-14-31-24(29)12-10-8-6-4-3-5-7-9-11-13-27-25(30)28-26-18-21-15-22(19-26)17-23(16-21)20-26/h21-23H,2-20H2,1H3,(H2,27,28,30)
InChIKeyNXGNORLTGJZGBQ-UHFFFAOYSA-N
MW434.67 g/mol
LogP6.11
Rot. Bonds15

About propyl 12-(1-adamantylcarbamoylamino)dodecanoate

propyl 12-(1-adamantylcarbamoylamino)dodecanoate (PubChem CID 11373914) has the molecular formula C26H46N2O3 and a molecular weight of 434.67 g/mol. Its IUPAC name is propyl 12-(1-adamantylcarbamoylamino)dodecanoate.

Molecular Properties

Compound Namepropyl 12-(1-adamantylcarbamoylamino)dodecanoate
PubChem CID11373914
Molecular FormulaC26H46N2O3
Molecular Weight434.67 g/mol
Exact Mass434.35
IUPAC Namepropyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46N2O3/c1-2-14-31-24(29)12-10-8-6-4-3-5-7-9-11-13-27-25(30)28-26-18-21-15-22(19-26)17-23(16-21)20-26/h21-23H,2-20H2,1H3,(H2,27,28,30)
InChIKeyNXGNORLTGJZGBQ-UHFFFAOYSA-N
XLogP6.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.11
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 propyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The IUPAC name of propyl 12-(1-adamantylcarbamoylamino)dodecanoate (CID 11373914) is propyl 12-(1-adamantylcarbamoylamino)dodecanoate.
What is the SMILES notation for propyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The canonical SMILES for propyl 12-(1-adamantylcarbamoylamino)dodecanoate is CCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of propyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The InChIKey is NXGNORLTGJZGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O3/c1-2-14-31-24(29)12-10-8-6-4-3-5-7-9-11-13-27-25(30)28-26-18-21-15-22(19-26)17-23(16-21)20-26/h21-23H,2-20H2,1H3,(H2,27,28,30).
What are the key properties of propyl 12-(1-adamantylcarbamoylamino)dodecanoate?
propyl 12-(1-adamantylcarbamoylamino)dodecanoate has a molecular weight of 434.67 g/mol, XLogP of 6.11, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 12-(1-adamantylcarbamoylamino)dodecanoate is sourced from PubChem (CID 11373914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).