ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate

C26H36N2O4 — CID 16756173

IUPACethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H36N2O4/c1-2-31-24(29)20-3-7-22(8-4-20)32-23-9-5-21(6-10-23)27-25(30)28-26-14-17-11-18(15-26)13-19(12-17)16-26/h3-4,7-8,17-19,21,23H,2,5-6,9-16H2,1H3,(H2,27,28,30)
InChIKeyQHYUQXHPYHFNDN-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.82
Rot. Bonds6

About ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate

ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate (PubChem CID 16756173) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate
PubChem CID16756173
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Nameethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H36N2O4/c1-2-31-24(29)20-3-7-22(8-4-20)32-23-9-5-21(6-10-23)27-25(30)28-26-14-17-11-18(15-26)13-19(12-17)16-26/h3-4,7-8,17-19,21,23H,2,5-6,9-16H2,1H3,(H2,27,28,30)
InChIKeyQHYUQXHPYHFNDN-UHFFFAOYSA-N
XLogP4.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate?
The IUPAC name of ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate (CID 16756173) is ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate.
What is the SMILES notation for ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate?
The canonical SMILES for ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate is CCOC(=O)c1ccc(OC2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate?
The InChIKey is QHYUQXHPYHFNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-2-31-24(29)20-3-7-22(8-4-20)32-23-9-5-21(6-10-23)27-25(30)28-26-14-17-11-18(15-26)13-19(12-17)16-26/h3-4,7-8,17-19,21,23H,2,5-6,9-16H2,1H3,(H2,27,28,30).
What are the key properties of ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate?
ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate has a molecular weight of 440.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoate is sourced from PubChem (CID 16756173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).