N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide

C27H30N2O — CID 118727004

IUPACN-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C27H30N2O/c1-3-29(19(2)30)25-10-8-24(9-11-25)27-15-21-12-22(16-27)14-26(13-21,18-27)23-6-4-20(17-28)5-7-23/h4-11,21-22H,3,12-16,18H2,1-2H3
InChIKeyORCKXRWVSVDFEI-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.72
Rot. Bonds4

About N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide

N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide (PubChem CID 118727004) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide
PubChem CID118727004
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC NameN-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C27H30N2O/c1-3-29(19(2)30)25-10-8-24(9-11-25)27-15-21-12-22(16-27)14-26(13-21,18-27)23-6-4-20(17-28)5-7-23/h4-11,21-22H,3,12-16,18H2,1-2H3
InChIKeyORCKXRWVSVDFEI-UHFFFAOYSA-N
XLogP5.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide?
The IUPAC name of N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide (CID 118727004) is N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide.
What is the SMILES notation for N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide?
The canonical SMILES for N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide is CCN(C(C)=O)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1.
What is the InChIKey of N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide?
The InChIKey is ORCKXRWVSVDFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-3-29(19(2)30)25-10-8-24(9-11-25)27-15-21-12-22(16-27)14-26(13-21,18-27)23-6-4-20(17-28)5-7-23/h4-11,21-22H,3,12-16,18H2,1-2H3.
What are the key properties of N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide?
N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide has a molecular weight of 398.55 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide is sourced from PubChem (CID 118727004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).