benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate

C29H34N2O2 — CID 3008328

IUPACbenzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate
SMILESO=C(OCc1ccccc1)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H34N2O2/c32-29(33-24-27-13-6-2-7-14-27)31(28-15-8-3-9-16-28)20-10-19-30-21-17-26(18-22-30)23-25-11-4-1-5-12-25/h1-9,11-16,26H,10,17-24H2
InChIKeyLDOZETDEGXEXJK-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.17
Rot. Bonds9

About benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate

benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate (PubChem CID 3008328) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate
PubChem CID3008328
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Namebenzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate
SMILESO=C(OCc1ccccc1)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H34N2O2/c32-29(33-24-27-13-6-2-7-14-27)31(28-15-8-3-9-16-28)20-10-19-30-21-17-26(18-22-30)23-25-11-4-1-5-12-25/h1-9,11-16,26H,10,17-24H2
InChIKeyLDOZETDEGXEXJK-UHFFFAOYSA-N
XLogP6.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate?
The IUPAC name of benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate (CID 3008328) is benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate.
What is the SMILES notation for benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate?
The canonical SMILES for benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate is O=C(OCc1ccccc1)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate?
The InChIKey is LDOZETDEGXEXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c32-29(33-24-27-13-6-2-7-14-27)31(28-15-8-3-9-16-28)20-10-19-30-21-17-26(18-22-30)23-25-11-4-1-5-12-25/h1-9,11-16,26H,10,17-24H2.
What are the key properties of benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate?
benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate has a molecular weight of 442.60 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylcarbamate is sourced from PubChem (CID 3008328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).