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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Related Compounds

4-butan-2-yl-N-methylsulfonylbenzenesulfonamide;N-(4-butan-2-ylphenyl)-4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-amine;bis(2-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]ethyl 2,2-dimethylbutanoate);methylideneazanide;chloride
CID 157424491
4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride
CID 70544608
6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate
CID 161306383
4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]-N-ethyl-N-(1-propoxyethyl)naphthalen-1-amine
CID 122434120
3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide
CID 59773704
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
[2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid
CID 144815124
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate
CID 158718840
tridecyl 2,2-dimethylbutanoate
CID 59651442
4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 91746104
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506

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).