[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate

C55H63N3O2 — CID 145258417

IUPAC[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C55H63N3O2/c1-11-16-37(4)55(59)60-51-20-15-14-19-50(51)56-49-30-29-48(46-17-12-13-18-47(46)49)52(42-21-25-44(26-22-42)57(9)53-38(5)31-35(2)32-39(53)6)43-23-27-45(28-24-43)58(10)54-40(7)33-36(3)34-41(54)8/h12-13,17-18,21-34,50-52,56H,4,11,14-16,19-20H2,1-3,5-10H3
InChIKeyXUQIXQRAGUOYBW-UHFFFAOYSA-N
MW798.13 g/mol
LogP14.03
Rot. Bonds13

About [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate

[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate (PubChem CID 145258417) has the molecular formula C55H63N3O2 and a molecular weight of 798.13 g/mol. Its IUPAC name is [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate.

Molecular Properties

Compound Name[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate
PubChem CID145258417
Molecular FormulaC55H63N3O2
Molecular Weight798.13 g/mol
Exact Mass797.49
IUPAC Name[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C55H63N3O2/c1-11-16-37(4)55(59)60-51-20-15-14-19-50(51)56-49-30-29-48(46-17-12-13-18-47(46)49)52(42-21-25-44(26-22-42)57(9)53-38(5)31-35(2)32-39(53)6)43-23-27-45(28-24-43)58(10)54-40(7)33-36(3)34-41(54)8/h12-13,17-18,21-34,50-52,56H,4,11,14-16,19-20H2,1-3,5-10H3
InChIKeyXUQIXQRAGUOYBW-UHFFFAOYSA-N
XLogP14.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.13
LogP ≤ 514.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate?
The IUPAC name of [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate (CID 145258417) is [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate.
What is the SMILES notation for [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate?
The canonical SMILES for [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate is C=C(CCC)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12.
What is the InChIKey of [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate?
The InChIKey is XUQIXQRAGUOYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N3O2/c1-11-16-37(4)55(59)60-51-20-15-14-19-50(51)56-49-30-29-48(46-17-12-13-18-47(46)49)52(42-21-25-44(26-22-42)57(9)53-38(5)31-35(2)32-39(53)6)43-23-27-45(28-24-43)58(10)54-40(7)33-36(3)34-41(54)8/h12-13,17-18,21-34,50-52,56H,4,11,14-16,19-20H2,1-3,5-10H3.
What are the key properties of [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate?
[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate has a molecular weight of 798.13 g/mol, XLogP of 14.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate is sourced from PubChem (CID 145258417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).