ethyl 12-(1-adamantylcarbamoylamino)dodecanoate

C25H44N2O3 — CID 11212321

IUPACethyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H44N2O3/c1-2-30-23(28)12-10-8-6-4-3-5-7-9-11-13-26-24(29)27-25-17-20-14-21(18-25)16-22(15-20)19-25/h20-22H,2-19H2,1H3,(H2,26,27,29)
InChIKeyLKKXBMNQCDPZQH-UHFFFAOYSA-N
MW420.64 g/mol
LogP5.72
Rot. Bonds14

About ethyl 12-(1-adamantylcarbamoylamino)dodecanoate

ethyl 12-(1-adamantylcarbamoylamino)dodecanoate (PubChem CID 11212321) has the molecular formula C25H44N2O3 and a molecular weight of 420.64 g/mol. Its IUPAC name is ethyl 12-(1-adamantylcarbamoylamino)dodecanoate.

Molecular Properties

Compound Nameethyl 12-(1-adamantylcarbamoylamino)dodecanoate
PubChem CID11212321
Molecular FormulaC25H44N2O3
Molecular Weight420.64 g/mol
Exact Mass420.34
IUPAC Nameethyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H44N2O3/c1-2-30-23(28)12-10-8-6-4-3-5-7-9-11-13-26-24(29)27-25-17-20-14-21(18-25)16-22(15-20)19-25/h20-22H,2-19H2,1H3,(H2,26,27,29)
InChIKeyLKKXBMNQCDPZQH-UHFFFAOYSA-N
XLogP5.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 55.72
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 ethyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The IUPAC name of ethyl 12-(1-adamantylcarbamoylamino)dodecanoate (CID 11212321) is ethyl 12-(1-adamantylcarbamoylamino)dodecanoate.
What is the SMILES notation for ethyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The canonical SMILES for ethyl 12-(1-adamantylcarbamoylamino)dodecanoate is CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The InChIKey is LKKXBMNQCDPZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O3/c1-2-30-23(28)12-10-8-6-4-3-5-7-9-11-13-26-24(29)27-25-17-20-14-21(18-25)16-22(15-20)19-25/h20-22H,2-19H2,1H3,(H2,26,27,29).
What are the key properties of ethyl 12-(1-adamantylcarbamoylamino)dodecanoate?
ethyl 12-(1-adamantylcarbamoylamino)dodecanoate has a molecular weight of 420.64 g/mol, XLogP of 5.72, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(1-adamantylcarbamoylamino)dodecanoate is sourced from PubChem (CID 11212321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).