3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate

C51H57N3O2 — CID 122434081

IUPAC3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C51H57N3O2/c1-31(2)51(55)56-39(10)38(9)52-47-26-25-46(44-15-13-14-16-45(44)47)48(40-17-21-42(22-18-40)53(11)49-34(5)27-32(3)28-35(49)6)41-19-23-43(24-20-41)54(12)50-36(7)29-33(4)30-37(50)8/h13-30,38-39,48,52H,1H2,2-12H3
InChIKeyGWYBRHJFBGAASN-UHFFFAOYSA-N
MW744.04 g/mol
LogP12.71
Rot. Bonds12

About 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate

3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate (PubChem CID 122434081) has the molecular formula C51H57N3O2 and a molecular weight of 744.04 g/mol. Its IUPAC name is 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate
PubChem CID122434081
Molecular FormulaC51H57N3O2
Molecular Weight744.04 g/mol
Exact Mass743.45
IUPAC Name3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C51H57N3O2/c1-31(2)51(55)56-39(10)38(9)52-47-26-25-46(44-15-13-14-16-45(44)47)48(40-17-21-42(22-18-40)53(11)49-34(5)27-32(3)28-35(49)6)41-19-23-43(24-20-41)54(12)50-36(7)29-33(4)30-37(50)8/h13-30,38-39,48,52H,1H2,2-12H3
InChIKeyGWYBRHJFBGAASN-UHFFFAOYSA-N
XLogP12.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.04
LogP ≤ 512.71
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 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate (CID 122434081) is 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(C)Nc1ccc(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 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate?
The InChIKey is GWYBRHJFBGAASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N3O2/c1-31(2)51(55)56-39(10)38(9)52-47-26-25-46(44-15-13-14-16-45(44)47)48(40-17-21-42(22-18-40)53(11)49-34(5)27-32(3)28-35(49)6)41-19-23-43(24-20-41)54(12)50-36(7)29-33(4)30-37(50)8/h13-30,38-39,48,52H,1H2,2-12H3.
What are the key properties of 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate?
3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate has a molecular weight of 744.04 g/mol, XLogP of 12.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 122434081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).