methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate

C20H24N2O2 — CID 171395102

IUPACmethyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate
SMILES[2H]c1c([2H])c([2H])c(NC2(C(=O)OC)CCN(Cc3ccccc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C20H24N2O2/c1-24-19(23)20(21-18-10-6-3-7-11-18)12-14-22(15-13-20)16-17-8-4-2-5-9-17/h2-11,21H,12-16H2,1H3/i3D,6D,7D,10D,11D
InChIKeyNPNNCHCGYDKUTA-LKOJFEAXSA-N
MW329.45 g/mol
LogP3.31
Rot. Bonds5

About methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate

methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate (PubChem CID 171395102) has the molecular formula C20H24N2O2 and a molecular weight of 329.45 g/mol. Its IUPAC name is methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate
PubChem CID171395102
Molecular FormulaC20H24N2O2
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Namemethyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate
SMILES[2H]c1c([2H])c([2H])c(NC2(C(=O)OC)CCN(Cc3ccccc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C20H24N2O2/c1-24-19(23)20(21-18-10-6-3-7-11-18)12-14-22(15-13-20)16-17-8-4-2-5-9-17/h2-11,21H,12-16H2,1H3/i3D,6D,7D,10D,11D
InChIKeyNPNNCHCGYDKUTA-LKOJFEAXSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate (CID 171395102) is methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate is [2H]c1c([2H])c([2H])c(NC2(C(=O)OC)CCN(Cc3ccccc3)CC2)c([2H])c1[2H].
What is the InChIKey of methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate?
The InChIKey is NPNNCHCGYDKUTA-LKOJFEAXSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-24-19(23)20(21-18-10-6-3-7-11-18)12-14-22(15-13-20)16-17-8-4-2-5-9-17/h2-11,21H,12-16H2,1H3/i3D,6D,7D,10D,11D.
What are the key properties of methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate?
methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate has a molecular weight of 329.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate is sourced from PubChem (CID 171395102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).