(1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate

C29H35N3O5 — CID 10255609

IUPAC(1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OCC2CN(Cc3ccccc3)CCN2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H35N3O5/c1-34-26-16-24(17-27(35-2)28(26)36-3)30-29(33)37-21-25-20-31(18-22-10-6-4-7-11-22)14-15-32(25)19-23-12-8-5-9-13-23/h4-13,16-17,25H,14-15,18-21H2,1-3H3,(H,30,33)
InChIKeyMNGMMADIYFLIST-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.65
Rot. Bonds10

About (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate

(1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate (PubChem CID 10255609) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate.

Molecular Properties

Compound Name(1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate
PubChem CID10255609
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name(1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OCC2CN(Cc3ccccc3)CCN2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H35N3O5/c1-34-26-16-24(17-27(35-2)28(26)36-3)30-29(33)37-21-25-20-31(18-22-10-6-4-7-11-22)14-15-32(25)19-23-12-8-5-9-13-23/h4-13,16-17,25H,14-15,18-21H2,1-3H3,(H,30,33)
InChIKeyMNGMMADIYFLIST-UHFFFAOYSA-N
XLogP4.65
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate?
The IUPAC name of (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate (CID 10255609) is (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate.
What is the SMILES notation for (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate?
The canonical SMILES for (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate is COc1cc(NC(=O)OCC2CN(Cc3ccccc3)CCN2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate?
The InChIKey is MNGMMADIYFLIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-34-26-16-24(17-27(35-2)28(26)36-3)30-29(33)37-21-25-20-31(18-22-10-6-4-7-11-22)14-15-32(25)19-23-12-8-5-9-13-23/h4-13,16-17,25H,14-15,18-21H2,1-3H3,(H,30,33).
What are the key properties of (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate?
(1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate has a molecular weight of 505.62 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate is sourced from PubChem (CID 10255609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).