N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide

C17H22ClN3O3 — CID 95128318

IUPACN-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)CC(=O)N1CCNC(=O)[C@@H]1C(C)C
InChIInChI=1S/C17H22ClN3O3/c1-10(2)16-17(24)19-6-7-21(16)15(23)9-14(22)20-13-8-12(18)5-4-11(13)3/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,24)(H,20,22)/t16-/m0/s1
InChIKeyLKPTUDLJLJTPCG-INIZCTEOSA-N
MW351.83 g/mol
LogP1.96
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide

N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide (PubChem CID 95128318) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide
PubChem CID95128318
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC NameN-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)CC(=O)N1CCNC(=O)[C@@H]1C(C)C
InChIInChI=1S/C17H22ClN3O3/c1-10(2)16-17(24)19-6-7-21(16)15(23)9-14(22)20-13-8-12(18)5-4-11(13)3/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,24)(H,20,22)/t16-/m0/s1
InChIKeyLKPTUDLJLJTPCG-INIZCTEOSA-N
XLogP1.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
4-pentanoyl-3-propan-2-ylpiperazin-2-one
CID 110873304
N-(5-chloro-2-methylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969556
4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 63607138
N-(5-chloro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 18086171
N-[[1-[3-(5-chloro-2-methylanilino)-3-oxopropanoyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 131911751
N-(5-chloro-2-methylphenyl)-2-(cyclopropylamino)acetamide
CID 43405290
N-(5-chloro-2-methylphenyl)-2-(2,2-dimethylpropylamino)acetamide
CID 61165845
4-amino-N-(5-chloro-2-methylphenyl)pentanamide;hydrochloride
CID 120558801
N-(5-chloro-2-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)amino]acetamide
CID 65106525
N-(5-chloro-2-methylphenyl)-2-(5-methylhexylamino)acetamide
CID 115325803
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide (CID 95128318) is N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide is Cc1ccc(Cl)cc1NC(=O)CC(=O)N1CCNC(=O)[C@@H]1C(C)C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide?
The InChIKey is LKPTUDLJLJTPCG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-10(2)16-17(24)19-6-7-21(16)15(23)9-14(22)20-13-8-12(18)5-4-11(13)3/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,24)(H,20,22)/t16-/m0/s1.
What are the key properties of N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide?
N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide has a molecular weight of 351.83 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide is sourced from PubChem (CID 95128318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).