3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide

C52H84N4O — CID 59773704

IUPAC3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C)(C)CN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C52H84N4O/c1-9-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-42-53-51(57)52(7,8)43-56(14-6)49-40-34-46(35-41-49)50(44-30-36-47(37-31-44)54(10-2)11-3)45-32-38-48(39-33-45)55(12-4)13-5/h30-41,50H,9-29,42-43H2,1-8H3,(H,53,57)
InChIKeyMSHLTFBVQZZNRK-UHFFFAOYSA-N
MW781.27 g/mol
LogP13.79
Rot. Bonds31

About 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide

3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide (PubChem CID 59773704) has the molecular formula C52H84N4O and a molecular weight of 781.27 g/mol. Its IUPAC name is 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide.

Molecular Properties

Compound Name3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide
PubChem CID59773704
Molecular FormulaC52H84N4O
Molecular Weight781.27 g/mol
Exact Mass780.66
IUPAC Name3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C)(C)CN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C52H84N4O/c1-9-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-42-53-51(57)52(7,8)43-56(14-6)49-40-34-46(35-41-49)50(44-30-36-47(37-31-44)54(10-2)11-3)45-32-38-48(39-33-45)55(12-4)13-5/h30-41,50H,9-29,42-43H2,1-8H3,(H,53,57)
InChIKeyMSHLTFBVQZZNRK-UHFFFAOYSA-N
XLogP13.79
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.27
LogP ≤ 513.79
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 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide?
The IUPAC name of 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide (CID 59773704) is 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide.
What is the SMILES notation for 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide?
The canonical SMILES for 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide is CCCCCCCCCCCCCCCCCCNC(=O)C(C)(C)CN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide?
The InChIKey is MSHLTFBVQZZNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84N4O/c1-9-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-42-53-51(57)52(7,8)43-56(14-6)49-40-34-46(35-41-49)50(44-30-36-47(37-31-44)54(10-2)11-3)45-32-38-48(39-33-45)55(12-4)13-5/h30-41,50H,9-29,42-43H2,1-8H3,(H,53,57).
What are the key properties of 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide?
3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide has a molecular weight of 781.27 g/mol, XLogP of 13.79, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylanilino]-2,2-dimethyl-N-octadecylpropanamide is sourced from PubChem (CID 59773704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).