4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one

C33H34N2O3 — CID 54431359

IUPAC4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one
SMILESCC1(Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)NCCN1Cc1ccccc1
InChIInChI=1S/C33H34N2O3/c1-33(32(36)34-19-20-35(33)23-26-11-5-2-6-12-26)22-29-17-18-30(37-24-27-13-7-3-8-14-27)31(21-29)38-25-28-15-9-4-10-16-28/h2-18,21H,19-20,22-25H2,1H3,(H,34,36)
InChIKeyWHRWIFTYZKEUJO-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.78
Rot. Bonds10

About 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one

4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one (PubChem CID 54431359) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one
PubChem CID54431359
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one
SMILESCC1(Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)NCCN1Cc1ccccc1
InChIInChI=1S/C33H34N2O3/c1-33(32(36)34-19-20-35(33)23-26-11-5-2-6-12-26)22-29-17-18-30(37-24-27-13-7-3-8-14-27)31(21-29)38-25-28-15-9-4-10-16-28/h2-18,21H,19-20,22-25H2,1H3,(H,34,36)
InChIKeyWHRWIFTYZKEUJO-UHFFFAOYSA-N
XLogP5.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one (CID 54431359) is 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one is CC1(Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)NCCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one?
The InChIKey is WHRWIFTYZKEUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-33(32(36)34-19-20-35(33)23-26-11-5-2-6-12-26)22-29-17-18-30(37-24-27-13-7-3-8-14-27)31(21-29)38-25-28-15-9-4-10-16-28/h2-18,21H,19-20,22-25H2,1H3,(H,34,36).
What are the key properties of 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one?
4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one has a molecular weight of 506.65 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 54431359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).