ethyl 1-benzamidocyclooctadecane-1-carboxylate

C28H45NO3 — CID 5255499

IUPACethyl 1-benzamidocyclooctadecane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccccc2)CCCCCCCCCCCCCCCCC1
InChIInChI=1S/C28H45NO3/c1-2-32-27(31)28(29-26(30)25-21-17-16-18-22-25)23-19-14-12-10-8-6-4-3-5-7-9-11-13-15-20-24-28/h16-18,21-22H,2-15,19-20,23-24H2,1H3,(H,29,30)
InChIKeyXPUGBWGGUFANAR-UHFFFAOYSA-N
MW443.67 g/mol
LogP7.36
Rot. Bonds4

About ethyl 1-benzamidocyclooctadecane-1-carboxylate

ethyl 1-benzamidocyclooctadecane-1-carboxylate (PubChem CID 5255499) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is ethyl 1-benzamidocyclooctadecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzamidocyclooctadecane-1-carboxylate
PubChem CID5255499
Molecular FormulaC28H45NO3
Molecular Weight443.67 g/mol
Exact Mass443.34
IUPAC Nameethyl 1-benzamidocyclooctadecane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccccc2)CCCCCCCCCCCCCCCCC1
InChIInChI=1S/C28H45NO3/c1-2-32-27(31)28(29-26(30)25-21-17-16-18-22-25)23-19-14-12-10-8-6-4-3-5-7-9-11-13-15-20-24-28/h16-18,21-22H,2-15,19-20,23-24H2,1H3,(H,29,30)
InChIKeyXPUGBWGGUFANAR-UHFFFAOYSA-N
XLogP7.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzamidocyclooctadecane-1-carboxylate?
The IUPAC name of ethyl 1-benzamidocyclooctadecane-1-carboxylate (CID 5255499) is ethyl 1-benzamidocyclooctadecane-1-carboxylate.
What is the SMILES notation for ethyl 1-benzamidocyclooctadecane-1-carboxylate?
The canonical SMILES for ethyl 1-benzamidocyclooctadecane-1-carboxylate is CCOC(=O)C1(NC(=O)c2ccccc2)CCCCCCCCCCCCCCCCC1.
What is the InChIKey of ethyl 1-benzamidocyclooctadecane-1-carboxylate?
The InChIKey is XPUGBWGGUFANAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO3/c1-2-32-27(31)28(29-26(30)25-21-17-16-18-22-25)23-19-14-12-10-8-6-4-3-5-7-9-11-13-15-20-24-28/h16-18,21-22H,2-15,19-20,23-24H2,1H3,(H,29,30).
What are the key properties of ethyl 1-benzamidocyclooctadecane-1-carboxylate?
ethyl 1-benzamidocyclooctadecane-1-carboxylate has a molecular weight of 443.67 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzamidocyclooctadecane-1-carboxylate is sourced from PubChem (CID 5255499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).