N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

C16H22ClN3O3 — CID 108944484

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O3/c1-11-8-13(14(23-3)9-12(11)17)18-15(21)10-16(22)20-6-4-19(2)5-7-20/h8-9H,4-7,10H2,1-3H3,(H,18,21)
InChIKeyKNBNCLWOKZDEGU-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.76
Rot. Bonds4

About N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944484) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944484
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O3/c1-11-8-13(14(23-3)9-12(11)17)18-15(21)10-16(22)20-6-4-19(2)5-7-20/h8-9H,4-7,10H2,1-3H3,(H,18,21)
InChIKeyKNBNCLWOKZDEGU-UHFFFAOYSA-N
XLogP1.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2563712
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944436
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 108532474
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
CID 28942379
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(5-chloro-2-methoxyphenyl)propanediamide
CID 108955473
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-phenylpropanediamide
CID 108952893

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 108944484) is N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is COc1cc(Cl)c(C)cc1NC(=O)CC(=O)N1CCN(C)CC1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is KNBNCLWOKZDEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-11-8-13(14(23-3)9-12(11)17)18-15(21)10-16(22)20-6-4-19(2)5-7-20/h8-9H,4-7,10H2,1-3H3,(H,18,21).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 339.82 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).