4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

C27H31N5O3 — CID 15860174

IUPAC4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(/C=c3\[nH]c(=O)/c(=C/c4ccccc4)n(C)c3=O)cc2)CC1
InChIInChI=1S/C27H31N5O3/c1-30-14-16-32(17-15-30)13-12-28-25(33)22-10-8-21(9-11-22)18-23-27(35)31(2)24(26(34)29-23)19-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H,28,33)(H,29,34)/b23-18-,24-19-
InChIKeyYPJXZFIFAABCSC-KVOJEJHXSA-N
MW473.58 g/mol
LogP-0.29
Rot. Bonds6

About 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 15860174) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID15860174
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(/C=c3\[nH]c(=O)/c(=C/c4ccccc4)n(C)c3=O)cc2)CC1
InChIInChI=1S/C27H31N5O3/c1-30-14-16-32(17-15-30)13-12-28-25(33)22-10-8-21(9-11-22)18-23-27(35)31(2)24(26(34)29-23)19-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H,28,33)(H,29,34)/b23-18-,24-19-
InChIKeyYPJXZFIFAABCSC-KVOJEJHXSA-N
XLogP-0.29
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide with MolForge

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Related Compounds

3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide
CID 70198659
(4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 67692170
7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid
CID 10204898
2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
2-[(Z)-[(5Z)-5-benzylidene-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
CID 67851583
4-(2-methylbutan-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 144530451
4-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide;molecular hydrogen;propane
CID 144530441
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 50815603
4-(dimethylamino)-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38810454
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
2-(methylamino)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 61377470
4-azido-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 86629801

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 15860174) is 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN(CCNC(=O)c2ccc(/C=c3\[nH]c(=O)/c(=C/c4ccccc4)n(C)c3=O)cc2)CC1.
What is the InChIKey of 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is YPJXZFIFAABCSC-KVOJEJHXSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-30-14-16-32(17-15-30)13-12-28-25(33)22-10-8-21(9-11-22)18-23-27(35)31(2)24(26(34)29-23)19-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H,28,33)(H,29,34)/b23-18-,24-19-.
What are the key properties of 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 473.58 g/mol, XLogP of -0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 15860174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).