methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate

C29H33N3O4 — CID 69399168

IUPACmethyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2(CN)CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C29H33N3O4/c1-35-28(34)23-9-7-22(8-10-23)19-29(21-30)15-17-32(18-16-29)20-27(33)31-24-11-13-26(14-12-24)36-25-5-3-2-4-6-25/h2-14H,15-21,30H2,1H3,(H,31,33)
InChIKeyGINWETUTELITKM-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.49
Rot. Bonds9

About methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate

methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate (PubChem CID 69399168) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate
PubChem CID69399168
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Namemethyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2(CN)CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C29H33N3O4/c1-35-28(34)23-9-7-22(8-10-23)19-29(21-30)15-17-32(18-16-29)20-27(33)31-24-11-13-26(14-12-24)36-25-5-3-2-4-6-25/h2-14H,15-21,30H2,1H3,(H,31,33)
InChIKeyGINWETUTELITKM-UHFFFAOYSA-N
XLogP4.49
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate with MolForge

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Related Compounds

[4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate
CID 129115997
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
2-(azepan-1-yl)-N-(4-phenoxyphenyl)acetamide chloride
CID 53350713
4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
CID 69398960
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
2-(4-benzoylpiperazin-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 9223614
methyl 4-[[2-oxo-2-(4-phenoxyanilino)acetyl]amino]benzoate
CID 44999634
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 69399999
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
CID 171701426
methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
CID 155817718

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate (CID 69399168) is methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate is COC(=O)c1ccc(CC2(CN)CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate?
The InChIKey is GINWETUTELITKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-35-28(34)23-9-7-22(8-10-23)19-29(21-30)15-17-32(18-16-29)20-27(33)31-24-11-13-26(14-12-24)36-25-5-3-2-4-6-25/h2-14H,15-21,30H2,1H3,(H,31,33).
What are the key properties of methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate?
methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate has a molecular weight of 487.60 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate is sourced from PubChem (CID 69399168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).