methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate

C29H32N2O2 — CID 19811653

IUPACmethyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H32N2O2/c1-33-29(32)25-14-12-21(13-15-25)20-30-27-24-16-18-31(19-17-24)28(27)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-28,30H,16-20H2,1H3
InChIKeyYBNFKQXESLGWRK-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.86
Rot. Bonds7

About methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate

methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate (PubChem CID 19811653) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate
PubChem CID19811653
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Namemethyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H32N2O2/c1-33-29(32)25-14-12-21(13-15-25)20-30-27-24-16-18-31(19-17-24)28(27)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-28,30H,16-20H2,1H3
InChIKeyYBNFKQXESLGWRK-UHFFFAOYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate with MolForge

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Related Compounds

4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
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N-[1-(3,3-diphenylpropyl)-4-piperidinyl]-N-methyl-4-methoxycarbonylphenylacetamide
CID 44392103
Methyl 4-[2-[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenyl]ethyl]benzoate
CID 145974644
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid methyl ester
CID 44275566
Methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate
CID 90681443
methyl 4-[(E)-2-[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenyl]ethenyl]benzoate
CID 145976808
Methyl 4-((4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidin-1-yl) methyl)benzoate
CID 130453532
Methyl 4-[(4-benzyl-1-piperazinyl)methyl]benzoate
CID 781964
methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459526
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid ethyl ester
CID 44275471
methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate
CID 118721378

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate (CID 19811653) is methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate?
The InChIKey is YBNFKQXESLGWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-33-29(32)25-14-12-21(13-15-25)20-30-27-24-16-18-31(19-17-24)28(27)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-28,30H,16-20H2,1H3.
What are the key properties of methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate?
methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate has a molecular weight of 440.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 19811653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).