N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide

C13H17ClN3O2+ — CID 8963304

IUPACN-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)C[NH+]1CCNC(=O)C1
InChIInChI=1S/C13H16ClN3O2/c1-9-6-10(14)2-3-11(9)16-13(19)8-17-5-4-15-12(18)7-17/h2-3,6H,4-5,7-8H2,1H3,(H,15,18)(H,16,19)/p+1
InChIKeyPQNHPBPEXRRJGZ-UHFFFAOYSA-O
MW282.75 g/mol
LogP-0.40
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide

N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide (PubChem CID 8963304) has the molecular formula C13H17ClN3O2+ and a molecular weight of 282.75 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
PubChem CID8963304
Molecular FormulaC13H17ClN3O2+
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)C[NH+]1CCNC(=O)C1
InChIInChI=1S/C13H16ClN3O2/c1-9-6-10(14)2-3-11(9)16-13(19)8-17-5-4-15-12(18)7-17/h2-3,6H,4-5,7-8H2,1H3,(H,15,18)(H,16,19)/p+1
InChIKeyPQNHPBPEXRRJGZ-UHFFFAOYSA-O
XLogP-0.40
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 2113838
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531176
N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 2657029
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
N-(4-chloro-2-methylphenyl)-2-oxopiperidine-4-carboxamide
CID 110682146
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
N-(4-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592568
N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide
CID 2409066
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
4-chloro-N-(4-chloro-2-methylphenyl)-3-oxobutanamide
CID 86085592
N-(4-chloro-2-methylphenyl)-2-(dimethylamino)acetamide
CID 25250427
2-(4-chloroanilino)-N-(4-chloro-2-methylphenyl)acetamide
CID 26506560

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide (CID 8963304) is N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide is Cc1cc(Cl)ccc1NC(=O)C[NH+]1CCNC(=O)C1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The InChIKey is PQNHPBPEXRRJGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16ClN3O2/c1-9-6-10(14)2-3-11(9)16-13(19)8-17-5-4-15-12(18)7-17/h2-3,6H,4-5,7-8H2,1H3,(H,15,18)(H,16,19)/p+1.
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide has a molecular weight of 282.75 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8963304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).