N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide

C20H23N4O3+ — CID 8549550

IUPACN-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)C[NH+]2CCNC(=O)C2)c1
InChIInChI=1S/C20H22N4O3/c1-14-5-4-6-15(11-14)22-20(27)16-7-2-3-8-17(16)23-19(26)13-24-10-9-21-18(25)12-24/h2-8,11H,9-10,12-13H2,1H3,(H,21,25)(H,22,27)(H,23,26)/p+1
InChIKeyMVKGZUYGXVOILQ-UHFFFAOYSA-O
MW367.43 g/mol
LogP0.20
Rot. Bonds5

About N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide

N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide (PubChem CID 8549550) has the molecular formula C20H23N4O3+ and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide
PubChem CID8549550
Molecular FormulaC20H23N4O3+
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC NameN-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)C[NH+]2CCNC(=O)C2)c1
InChIInChI=1S/C20H22N4O3/c1-14-5-4-6-15(11-14)22-20(27)16-7-2-3-8-17(16)23-19(26)13-24-10-9-21-18(25)12-24/h2-8,11H,9-10,12-13H2,1H3,(H,21,25)(H,22,27)(H,23,26)/p+1
InChIKeyMVKGZUYGXVOILQ-UHFFFAOYSA-O
XLogP0.20
TPSA91.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 8963304
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(3-methylphenyl)benzamide
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2-[(2-chlorobenzoyl)amino]-N-(3-methylphenyl)benzamide
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2-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 9201030
2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-(3-methylphenyl)benzamide
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2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-phenylbenzamide
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N-(3-methylphenyl)-2-(propylamino)benzamide
CID 62171242
N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 2113838
2-[[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-(3-methylphenyl)benzamide
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2-[[2-(2-ethoxyanilino)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 30568013

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide?
The IUPAC name of N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide (CID 8549550) is N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide is Cc1cccc(NC(=O)c2ccccc2NC(=O)C[NH+]2CCNC(=O)C2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide?
The InChIKey is MVKGZUYGXVOILQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O3/c1-14-5-4-6-15(11-14)22-20(27)16-7-2-3-8-17(16)23-19(26)13-24-10-9-21-18(25)12-24/h2-8,11H,9-10,12-13H2,1H3,(H,21,25)(H,22,27)(H,23,26)/p+1.
What are the key properties of N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide?
N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide has a molecular weight of 367.43 g/mol, XLogP of 0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 8549550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).