[2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate

C20H22N2O3 — CID 4238865

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22N2O3/c21-11-13-1-3-17(4-2-13)22-18(23)12-25-19(24)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16H,5-10,12H2,(H,22,23)
InChIKeyDFYYYHAQZIHTGD-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.26
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4238865) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4238865
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22N2O3/c21-11-13-1-3-17(4-2-13)22-18(23)12-25-19(24)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16H,5-10,12H2,(H,22,23)
InChIKeyDFYYYHAQZIHTGD-UHFFFAOYSA-N
XLogP3.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4238865) is [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate is N#Cc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is DFYYYHAQZIHTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c21-11-13-1-3-17(4-2-13)22-18(23)12-25-19(24)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16H,5-10,12H2,(H,22,23).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4238865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).