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

C30H36N2O — CID 118727006

IUPACN-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide
SMILESCCCCCC(=O)N(C)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C30H36N2O/c1-3-4-5-6-28(33)32(2)27-13-11-26(12-14-27)30-18-23-15-24(19-30)17-29(16-23,21-30)25-9-7-22(20-31)8-10-25/h7-14,23-24H,3-6,15-19,21H2,1-2H3
InChIKeyNNQLNQXUQMRJRJ-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.89
Rot. Bonds7

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

N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide (PubChem CID 118727006) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide.

Molecular Properties

Compound NameN-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide
PubChem CID118727006
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC NameN-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide
SMILESCCCCCC(=O)N(C)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C30H36N2O/c1-3-4-5-6-28(33)32(2)27-13-11-26(12-14-27)30-18-23-15-24(19-30)17-29(16-23,21-30)25-9-7-22(20-31)8-10-25/h7-14,23-24H,3-6,15-19,21H2,1-2H3
InChIKeyNNQLNQXUQMRJRJ-UHFFFAOYSA-N
XLogP6.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide?
The IUPAC name of N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide (CID 118727006) is N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide.
What is the SMILES notation for N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide?
The canonical SMILES for N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide is CCCCCC(=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-methylhexanamide?
The InChIKey is NNQLNQXUQMRJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O/c1-3-4-5-6-28(33)32(2)27-13-11-26(12-14-27)30-18-23-15-24(19-30)17-29(16-23,21-30)25-9-7-22(20-31)8-10-25/h7-14,23-24H,3-6,15-19,21H2,1-2H3.
What are the key properties of N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide?
N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide has a molecular weight of 440.63 g/mol, XLogP of 6.89, 7 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-methylhexanamide is sourced from PubChem (CID 118727006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).