4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide

C30H34ClN3O5 — CID 72724194

IUPAC4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)CCC(=O)N2CCN(Cc3cccc(-c4ccc(Cl)cc4)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C30H34ClN3O5/c1-37-26-18-25(19-27(38-2)30(26)39-3)32-28(35)11-12-29(36)34-15-13-33(14-16-34)20-21-5-4-6-23(17-21)22-7-9-24(31)10-8-22/h4-10,17-19H,11-16,20H2,1-3H3,(H,32,35)
InChIKeyPZHHDTZVJUSGAT-UHFFFAOYSA-N
MW552.07 g/mol
LogP5.10
Rot. Bonds10

About 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide

4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide (PubChem CID 72724194) has the molecular formula C30H34ClN3O5 and a molecular weight of 552.07 g/mol. Its IUPAC name is 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide
PubChem CID72724194
Molecular FormulaC30H34ClN3O5
Molecular Weight552.07 g/mol
Exact Mass551.22
IUPAC Name4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)CCC(=O)N2CCN(Cc3cccc(-c4ccc(Cl)cc4)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C30H34ClN3O5/c1-37-26-18-25(19-27(38-2)30(26)39-3)32-28(35)11-12-29(36)34-15-13-33(14-16-34)20-21-5-4-6-23(17-21)22-7-9-24(31)10-8-22/h4-10,17-19H,11-16,20H2,1-3H3,(H,32,35)
InChIKeyPZHHDTZVJUSGAT-UHFFFAOYSA-N
XLogP5.10
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide?
The IUPAC name of 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide (CID 72724194) is 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide.
What is the SMILES notation for 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide?
The canonical SMILES for 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide is COc1cc(NC(=O)CCC(=O)N2CCN(Cc3cccc(-c4ccc(Cl)cc4)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide?
The InChIKey is PZHHDTZVJUSGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O5/c1-37-26-18-25(19-27(38-2)30(26)39-3)32-28(35)11-12-29(36)34-15-13-33(14-16-34)20-21-5-4-6-23(17-21)22-7-9-24(31)10-8-22/h4-10,17-19H,11-16,20H2,1-3H3,(H,32,35).
What are the key properties of 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide?
4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide has a molecular weight of 552.07 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide is sourced from PubChem (CID 72724194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).