[2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate

C59H71N3O2 — CID 122434087

IUPAC[2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(CCC)c3c(CC)cccc3CC)cc2)c2ccc(N(CCC)c3c(CC)cccc3CC)cc2)c2ccccc12
InChIInChI=1S/C59H71N3O2/c1-9-39-61(57-42(11-3)21-19-22-43(57)12-4)48-33-29-46(30-34-48)56(47-31-35-49(36-32-47)62(40-10-2)58-44(13-5)23-20-24-45(58)14-6)52-37-38-53(51-26-16-15-25-50(51)52)60-54-27-17-18-28-55(54)64-59(63)41(7)8/h15-16,19-26,29-38,54-56,60H,7,9-14,17-18,27-28,39-40H2,1-6,8H3
InChIKeyXVJPGROFACWXSH-UHFFFAOYSA-N
MW854.24 g/mol
LogP15.21
Rot. Bonds19

About [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate

[2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 122434087) has the molecular formula C59H71N3O2 and a molecular weight of 854.24 g/mol. Its IUPAC name is [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
PubChem CID122434087
Molecular FormulaC59H71N3O2
Molecular Weight854.24 g/mol
Exact Mass853.55
IUPAC Name[2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(CCC)c3c(CC)cccc3CC)cc2)c2ccc(N(CCC)c3c(CC)cccc3CC)cc2)c2ccccc12
InChIInChI=1S/C59H71N3O2/c1-9-39-61(57-42(11-3)21-19-22-43(57)12-4)48-33-29-46(30-34-48)56(47-31-35-49(36-32-47)62(40-10-2)58-44(13-5)23-20-24-45(58)14-6)52-37-38-53(51-26-16-15-25-50(51)52)60-54-27-17-18-28-55(54)64-59(63)41(7)8/h15-16,19-26,29-38,54-56,60H,7,9-14,17-18,27-28,39-40H2,1-6,8H3
InChIKeyXVJPGROFACWXSH-UHFFFAOYSA-N
XLogP15.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.24
LogP ≤ 515.21
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'}

Analyze [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (CID 122434087) is [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(CCC)c3c(CC)cccc3CC)cc2)c2ccc(N(CCC)c3c(CC)cccc3CC)cc2)c2ccccc12.
What is the InChIKey of [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is XVJPGROFACWXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71N3O2/c1-9-39-61(57-42(11-3)21-19-22-43(57)12-4)48-33-29-46(30-34-48)56(47-31-35-49(36-32-47)62(40-10-2)58-44(13-5)23-20-24-45(58)14-6)52-37-38-53(51-26-16-15-25-50(51)52)60-54-27-17-18-28-55(54)64-59(63)41(7)8/h15-16,19-26,29-38,54-56,60H,7,9-14,17-18,27-28,39-40H2,1-6,8H3.
What are the key properties of [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
[2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 854.24 g/mol, XLogP of 15.21, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[bis[4-(2,6-diethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122434087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).