methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate

C26H28N2O2 — CID 992690

IUPACmethyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2N(Cc3ccccc3)CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C26H28N2O2/c1-30-26(29)24-15-13-23(14-16-24)25-27(19-21-9-4-2-5-10-21)17-8-18-28(25)20-22-11-6-3-7-12-22/h2-7,9-16,25H,8,17-20H2,1H3
InChIKeyYPUWJEFFNGJXPY-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.88
Rot. Bonds6

About methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate

methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate (PubChem CID 992690) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
PubChem CID992690
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Namemethyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2N(Cc3ccccc3)CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C26H28N2O2/c1-30-26(29)24-15-13-23(14-16-24)25-27(19-21-9-4-2-5-10-21)17-8-18-28(25)20-22-11-6-3-7-12-22/h2-7,9-16,25H,8,17-20H2,1H3
InChIKeyYPUWJEFFNGJXPY-UHFFFAOYSA-N
XLogP4.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 65056433
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methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate
CID 70897394
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methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
CID 132570943
methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
CID 66598906
methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111332221

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate?
The IUPAC name of methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate (CID 992690) is methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate.
What is the SMILES notation for methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate?
The canonical SMILES for methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate is COC(=O)c1ccc(C2N(Cc3ccccc3)CCCN2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate?
The InChIKey is YPUWJEFFNGJXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-30-26(29)24-15-13-23(14-16-24)25-27(19-21-9-4-2-5-10-21)17-8-18-28(25)20-22-11-6-3-7-12-22/h2-7,9-16,25H,8,17-20H2,1H3.
What are the key properties of methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate?
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate has a molecular weight of 400.52 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate is sourced from PubChem (CID 992690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).