2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C31H31N3O5 — CID 67770794

IUPAC2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)/c(=C/c3ccccc3)n(C)c(=O)/c2=C/c2ccccc2)cc1OC
InChIInChI=1S/C31H31N3O5/c1-33-25(18-22-10-6-4-7-11-22)31(37)34(26(30(33)36)19-23-12-8-5-9-13-23)21-29(35)32-17-16-24-14-15-27(38-2)28(20-24)39-3/h4-15,18-20H,16-17,21H2,1-3H3,(H,32,35)/b25-18-,26-19-
InChIKeySBRLESSPWFRUDW-HSLKWFPPSA-N
MW525.61 g/mol
LogP1.58
Rot. Bonds9

About 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 67770794) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID67770794
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)/c(=C/c3ccccc3)n(C)c(=O)/c2=C/c2ccccc2)cc1OC
InChIInChI=1S/C31H31N3O5/c1-33-25(18-22-10-6-4-7-11-22)31(37)34(26(30(33)36)19-23-12-8-5-9-13-23)21-29(35)32-17-16-24-14-15-27(38-2)28(20-24)39-3/h4-15,18-20H,16-17,21H2,1-3H3,(H,32,35)/b25-18-,26-19-
InChIKeySBRLESSPWFRUDW-HSLKWFPPSA-N
XLogP1.58
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486494
2-[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22423536
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
2-(3-benzyl-6-chloro-2,4-dioxoquinazolin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22429536
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 91638328
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 16801024
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9368902
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)quinazolin-1-yl]acetamide
CID 46925514
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 67770794) is 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cn2c(=O)/c(=C/c3ccccc3)n(C)c(=O)/c2=C/c2ccccc2)cc1OC.
What is the InChIKey of 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is SBRLESSPWFRUDW-HSLKWFPPSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-33-25(18-22-10-6-4-7-11-22)31(37)34(26(30(33)36)19-23-12-8-5-9-13-23)21-29(35)32-17-16-24-14-15-27(38-2)28(20-24)39-3/h4-15,18-20H,16-17,21H2,1-3H3,(H,32,35)/b25-18-,26-19-.
What are the key properties of 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 525.61 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5Z)-2,5-dibenzylidene-4-methyl-3,6-dioxopiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 67770794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).