bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate

C32H46N4O4 — CID 57281314

IUPACbis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate
SMILESCNCC1(OC(=O)C(=O)OC2(CNC)CCN(C(C)c3ccccc3)CC2)CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C32H46N4O4/c1-25(27-11-7-5-8-12-27)35-19-15-31(16-20-35,23-33-3)39-29(37)30(38)40-32(24-34-4)17-21-36(22-18-32)26(2)28-13-9-6-10-14-28/h5-14,25-26,33-34H,15-24H2,1-4H3
InChIKeyPICFYQPKVMJODB-UHFFFAOYSA-N
MW550.74 g/mol
LogP3.70
Rot. Bonds10

About bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate

bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate (PubChem CID 57281314) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate.

Molecular Properties

Compound Namebis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate
PubChem CID57281314
Molecular FormulaC32H46N4O4
Molecular Weight550.74 g/mol
Exact Mass550.35
IUPAC Namebis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate
SMILESCNCC1(OC(=O)C(=O)OC2(CNC)CCN(C(C)c3ccccc3)CC2)CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C32H46N4O4/c1-25(27-11-7-5-8-12-27)35-19-15-31(16-20-35,23-33-3)39-29(37)30(38)40-32(24-34-4)17-21-36(22-18-32)26(2)28-13-9-6-10-14-28/h5-14,25-26,33-34H,15-24H2,1-4H3
InChIKeyPICFYQPKVMJODB-UHFFFAOYSA-N
XLogP3.70
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid
CID 117008017
methyl (3R)-3-fluoro-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 97184677
methyl 3-fluoro-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 169407977
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
4-methyl-1-(1-phenylethyl)azepan-4-ol
CID 107407753
3-amino-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid
CID 107321179
2-[3-methyl-1-(1-phenylethyl)piperidin-3-yl]acetic acid
CID 117013320
methyl (2S)-2-[[1-[(1S)-1-phenylethyl]piperidin-4-yl]amino]butanoate
CID 124625205
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptane
CID 142625115
1-[(1R)-1-phenylethyl]-4-propan-2-ylpiperazine
CID 134380011
1-amino-N-[1-(1-phenylethyl)piperidin-4-yl]cyclopropane-1-carboxamide
CID 119879171

Frequently Asked Questions

What is the IUPAC name of bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate?
The IUPAC name of bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate (CID 57281314) is bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate.
What is the SMILES notation for bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate?
The canonical SMILES for bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate is CNCC1(OC(=O)C(=O)OC2(CNC)CCN(C(C)c3ccccc3)CC2)CCN(C(C)c2ccccc2)CC1.
What is the InChIKey of bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate?
The InChIKey is PICFYQPKVMJODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-25(27-11-7-5-8-12-27)35-19-15-31(16-20-35,23-33-3)39-29(37)30(38)40-32(24-34-4)17-21-36(22-18-32)26(2)28-13-9-6-10-14-28/h5-14,25-26,33-34H,15-24H2,1-4H3.
What are the key properties of bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate?
bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate has a molecular weight of 550.74 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(methylaminomethyl)-1-(1-phenylethyl)piperidin-4-yl] oxalate is sourced from PubChem (CID 57281314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).