5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate

C39H50N2O2 — CID 122434063

IUPAC5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate
SMILESCCN(CC)c1ccc(C(c2ccc(C)cc2)c2ccc(NCCCCCOC(=O)C(C)(C)CC)c3ccccc23)cc1
InChIInChI=1S/C39H50N2O2/c1-7-39(5,6)38(42)43-28-14-10-13-27-40-36-26-25-35(33-15-11-12-16-34(33)36)37(30-19-17-29(4)18-20-30)31-21-23-32(24-22-31)41(8-2)9-3/h11-12,15-26,37,40H,7-10,13-14,27-28H2,1-6H3
InChIKeyIWOCZLBKHLBNBF-UHFFFAOYSA-N
MW578.84 g/mol
LogP9.74
Rot. Bonds15

About 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate

5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate (PubChem CID 122434063) has the molecular formula C39H50N2O2 and a molecular weight of 578.84 g/mol. Its IUPAC name is 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate
PubChem CID122434063
Molecular FormulaC39H50N2O2
Molecular Weight578.84 g/mol
Exact Mass578.39
IUPAC Name5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate
SMILESCCN(CC)c1ccc(C(c2ccc(C)cc2)c2ccc(NCCCCCOC(=O)C(C)(C)CC)c3ccccc23)cc1
InChIInChI=1S/C39H50N2O2/c1-7-39(5,6)38(42)43-28-14-10-13-27-40-36-26-25-35(33-15-11-12-16-34(33)36)37(30-19-17-29(4)18-20-30)31-21-23-32(24-22-31)41(8-2)9-3/h11-12,15-26,37,40H,7-10,13-14,27-28H2,1-6H3
InChIKeyIWOCZLBKHLBNBF-UHFFFAOYSA-N
XLogP9.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate?
The IUPAC name of 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate (CID 122434063) is 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate.
What is the SMILES notation for 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate?
The canonical SMILES for 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate is CCN(CC)c1ccc(C(c2ccc(C)cc2)c2ccc(NCCCCCOC(=O)C(C)(C)CC)c3ccccc23)cc1.
What is the InChIKey of 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate?
The InChIKey is IWOCZLBKHLBNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O2/c1-7-39(5,6)38(42)43-28-14-10-13-27-40-36-26-25-35(33-15-11-12-16-34(33)36)37(30-19-17-29(4)18-20-30)31-21-23-32(24-22-31)41(8-2)9-3/h11-12,15-26,37,40H,7-10,13-14,27-28H2,1-6H3.
What are the key properties of 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate?
5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate has a molecular weight of 578.84 g/mol, XLogP of 9.74, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate is sourced from PubChem (CID 122434063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).