N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide

C21H19N3O3 — CID 54271693

IUPACN-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-14(25)22-13-17-9-7-16(8-10-17)12-19-21(27)23-18(20(26)24-19)11-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyRKOYJMRWWXYRES-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.36
Rot. Bonds4

About N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide

N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide (PubChem CID 54271693) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide
PubChem CID54271693
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-14(25)22-13-17-9-7-16(8-10-17)12-19-21(27)23-18(20(26)24-19)11-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyRKOYJMRWWXYRES-UHFFFAOYSA-N
XLogP0.36
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide (CID 54271693) is N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide?
The InChIKey is RKOYJMRWWXYRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14(25)22-13-17-9-7-16(8-10-17)12-19-21(27)23-18(20(26)24-19)11-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,25)(H,23,27)(H,24,26).
What are the key properties of N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide?
N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide has a molecular weight of 361.40 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 54271693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).