[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate

C28H32N2O2 — CID 139674543

IUPAC[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate
SMILESCc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1C
InChIInChI=1S/C28H32N2O2/c1-21-13-14-23(19-22(21)2)20-30-17-15-26(16-18-30)32-28(31)29-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19,26-27H,15-18,20H2,1-2H3,(H,29,31)
InChIKeyMNSZSHARJIEIFA-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.78
Rot. Bonds6

About [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate

[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate (PubChem CID 139674543) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate.

Molecular Properties

Compound Name[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate
PubChem CID139674543
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate
SMILESCc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1C
InChIInChI=1S/C28H32N2O2/c1-21-13-14-23(19-22(21)2)20-30-17-15-26(16-18-30)32-28(31)29-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19,26-27H,15-18,20H2,1-2H3,(H,29,31)
InChIKeyMNSZSHARJIEIFA-UHFFFAOYSA-N
XLogP5.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate?
The IUPAC name of [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate (CID 139674543) is [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate.
What is the SMILES notation for [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate?
The canonical SMILES for [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate is Cc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1C.
What is the InChIKey of [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate?
The InChIKey is MNSZSHARJIEIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-21-13-14-23(19-22(21)2)20-30-17-15-26(16-18-30)32-28(31)29-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19,26-27H,15-18,20H2,1-2H3,(H,29,31).
What are the key properties of [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate?
[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate has a molecular weight of 428.58 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate is sourced from PubChem (CID 139674543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).