bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate

C42H48N2O4 — CID 56975510

IUPACbis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate
SMILESCN(C)CCC1CCc2ccccc2C1(OC(=O)C(=O)OC1(c2ccccc2)c2ccccc2CCC1CCN(C)C)c1ccccc1
InChIInChI=1S/C42H48N2O4/c1-43(2)29-27-35-25-23-31-15-11-13-21-37(31)41(35,33-17-7-5-8-18-33)47-39(45)40(46)48-42(34-19-9-6-10-20-34)36(28-30-44(3)4)26-24-32-16-12-14-22-38(32)42/h5-22,35-36H,23-30H2,1-4H3
InChIKeyUTYQOUNYHRTHNU-UHFFFAOYSA-N
MW644.86 g/mol
LogP6.99
Rot. Bonds10

About bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate

bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate (PubChem CID 56975510) has the molecular formula C42H48N2O4 and a molecular weight of 644.86 g/mol. Its IUPAC name is bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate.

Molecular Properties

Compound Namebis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate
PubChem CID56975510
Molecular FormulaC42H48N2O4
Molecular Weight644.86 g/mol
Exact Mass644.36
IUPAC Namebis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate
SMILESCN(C)CCC1CCc2ccccc2C1(OC(=O)C(=O)OC1(c2ccccc2)c2ccccc2CCC1CCN(C)C)c1ccccc1
InChIInChI=1S/C42H48N2O4/c1-43(2)29-27-35-25-23-31-15-11-13-21-37(31)41(35,33-17-7-5-8-18-33)47-39(45)40(46)48-42(34-19-9-6-10-20-34)36(28-30-44(3)4)26-24-32-16-12-14-22-38(32)42/h5-22,35-36H,23-30H2,1-4H3
InChIKeyUTYQOUNYHRTHNU-UHFFFAOYSA-N
XLogP6.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(Dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;[3-(dimethylamino)-2-methyl-1,1-diphenylpropyl] propanoate
CID 53800691
Tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate
CID 54066330
Bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate
CID 57019242
Bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate
CID 57113152
Bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate
CID 57151863
[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CID 67658876
Bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate
CID 67721624
bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate
CID 67913647
bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate
CID 67913668
[1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate
CID 69458866
3-(Naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate
CID 22126257

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate?
The IUPAC name of bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate (CID 56975510) is bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate.
What is the SMILES notation for bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate?
The canonical SMILES for bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate is CN(C)CCC1CCc2ccccc2C1(OC(=O)C(=O)OC1(c2ccccc2)c2ccccc2CCC1CCN(C)C)c1ccccc1.
What is the InChIKey of bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate?
The InChIKey is UTYQOUNYHRTHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O4/c1-43(2)29-27-35-25-23-31-15-11-13-21-37(31)41(35,33-17-7-5-8-18-33)47-39(45)40(46)48-42(34-19-9-6-10-20-34)36(28-30-44(3)4)26-24-32-16-12-14-22-38(32)42/h5-22,35-36H,23-30H2,1-4H3.
What are the key properties of bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate?
bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate has a molecular weight of 644.86 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(dimethylamino)ethyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl] oxalate is sourced from PubChem (CID 56975510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).