[4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate

C44H58N2O2 — CID 132849120

IUPAC[4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(CN(Cc2ccc(COC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)Cc2cccnc2)cc(C(C)(C)C)c1
InChIInChI=1S/C44H58N2O2/c1-41(2,3)36-20-34(21-37(24-36)42(4,5)6)29-46(28-33-14-13-19-45-26-33)27-31-15-17-32(18-16-31)30-48-40(47)35-22-38(43(7,8)9)25-39(23-35)44(10,11)12/h13-26H,27-30H2,1-12H3
InChIKeyMZKWVSYVIQDFQY-UHFFFAOYSA-N
MW646.96 g/mol
LogP10.83
Rot. Bonds9

About [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate

[4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate (PubChem CID 132849120) has the molecular formula C44H58N2O2 and a molecular weight of 646.96 g/mol. Its IUPAC name is [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate
PubChem CID132849120
Molecular FormulaC44H58N2O2
Molecular Weight646.96 g/mol
Exact Mass646.45
IUPAC Name[4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(CN(Cc2ccc(COC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)Cc2cccnc2)cc(C(C)(C)C)c1
InChIInChI=1S/C44H58N2O2/c1-41(2,3)36-20-34(21-37(24-36)42(4,5)6)29-46(28-33-14-13-19-45-26-33)27-31-15-17-32(18-16-31)30-48-40(47)35-22-38(43(7,8)9)25-39(23-35)44(10,11)12/h13-26H,27-30H2,1-12H3
InChIKeyMZKWVSYVIQDFQY-UHFFFAOYSA-N
XLogP10.83
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.96
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate with MolForge

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Related Compounds

[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
N-hydroxy-4-[[pyridin-3-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 174310052
pyridin-3-ylmethyl 3-(methylcarbamoyl)benzoate
CID 75482196
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
benzyl 3-tert-butylbenzoate
CID 59132221
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324
4-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86977207
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930

Frequently Asked Questions

What is the IUPAC name of [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate?
The IUPAC name of [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate (CID 132849120) is [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate.
What is the SMILES notation for [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate?
The canonical SMILES for [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(CN(Cc2ccc(COC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)Cc2cccnc2)cc(C(C)(C)C)c1.
What is the InChIKey of [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate?
The InChIKey is MZKWVSYVIQDFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N2O2/c1-41(2,3)36-20-34(21-37(24-36)42(4,5)6)29-46(28-33-14-13-19-45-26-33)27-31-15-17-32(18-16-31)30-48-40(47)35-22-38(43(7,8)9)25-39(23-35)44(10,11)12/h13-26H,27-30H2,1-12H3.
What are the key properties of [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate?
[4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate has a molecular weight of 646.96 g/mol, XLogP of 10.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,5-ditert-butylphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]methyl 3,5-ditert-butylbenzoate is sourced from PubChem (CID 132849120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).