methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate

C22H24N2O3 — CID 23964815

IUPACmethyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C#N)cc2)CC2CCCO2)cc1
InChIInChI=1S/C22H24N2O3/c1-26-22(25)20-10-8-19(9-11-20)15-24(16-21-3-2-12-27-21)14-18-6-4-17(13-23)5-7-18/h4-11,21H,2-3,12,14-16H2,1H3
InChIKeyCVIWHLGHRPCAPJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.53
Rot. Bonds7

About methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate

methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate (PubChem CID 23964815) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
PubChem CID23964815
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Namemethyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C#N)cc2)CC2CCCO2)cc1
InChIInChI=1S/C22H24N2O3/c1-26-22(25)20-10-8-19(9-11-20)15-24(16-21-3-2-12-27-21)14-18-6-4-17(13-23)5-7-18/h4-11,21H,2-3,12,14-16H2,1H3
InChIKeyCVIWHLGHRPCAPJ-UHFFFAOYSA-N
XLogP3.53
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959
methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
4-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94817152
4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
CID 23961393
3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25348927
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97437781
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 72872389
methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 96549673
4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile
CID 77079691
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
2-(4-cyanophenoxy)-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
CID 61344785

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate (CID 23964815) is methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(Cc2ccc(C#N)cc2)CC2CCCO2)cc1.
What is the InChIKey of methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate?
The InChIKey is CVIWHLGHRPCAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-26-22(25)20-10-8-19(9-11-20)15-24(16-21-3-2-12-27-21)14-18-6-4-17(13-23)5-7-18/h4-11,21H,2-3,12,14-16H2,1H3.
What are the key properties of methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate?
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate has a molecular weight of 364.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 23964815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).