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

C26H28N2O — CID 118727003

IUPACN-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C26H28N2O/c1-18(29)28(2)24-9-7-23(8-10-24)26-14-20-11-21(15-26)13-25(12-20,17-26)22-5-3-19(16-27)4-6-22/h3-10,20-21H,11-15,17H2,1-2H3
InChIKeyNZCHSUWJQRCSET-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.33
Rot. Bonds3

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

N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide (PubChem CID 118727003) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide
PubChem CID118727003
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC NameN-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C26H28N2O/c1-18(29)28(2)24-9-7-23(8-10-24)26-14-20-11-21(15-26)13-25(12-20,17-26)22-5-3-19(16-27)4-6-22/h3-10,20-21H,11-15,17H2,1-2H3
InChIKeyNZCHSUWJQRCSET-UHFFFAOYSA-N
XLogP5.33
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.33
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-methylacetamide?
The IUPAC name of N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide (CID 118727003) is N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide is CC(=O)N(C)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-methylacetamide?
The InChIKey is NZCHSUWJQRCSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-18(29)28(2)24-9-7-23(8-10-24)26-14-20-11-21(15-26)13-25(12-20,17-26)22-5-3-19(16-27)4-6-22/h3-10,20-21H,11-15,17H2,1-2H3.
What are the key properties of N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide?
N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide has a molecular weight of 384.52 g/mol, XLogP of 5.33, 3 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-methylacetamide is sourced from PubChem (CID 118727003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).