3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide

C18H24ClN3O4 — CID 108961265

IUPAC3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)C(=O)N2CCN(C(C)=O)CC2)cc1Cl
InChIInChI=1S/C18H24ClN3O4/c1-12(23)21-7-9-22(10-8-21)17(25)18(2,3)16(24)20-13-5-6-15(26-4)14(19)11-13/h5-6,11H,7-10H2,1-4H3,(H,20,24)
InChIKeyBIMYAYPLWREUCG-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.00
Rot. Bonds4

About 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide

3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108961265) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108961265
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Name3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)C(=O)N2CCN(C(C)=O)CC2)cc1Cl
InChIInChI=1S/C18H24ClN3O4/c1-12(23)21-7-9-22(10-8-21)17(25)18(2,3)16(24)20-13-5-6-15(26-4)14(19)11-13/h5-6,11H,7-10H2,1-4H3,(H,20,24)
InChIKeyBIMYAYPLWREUCG-UHFFFAOYSA-N
XLogP2.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.00
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

3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967055
3-(4-acetylpiperazin-1-yl)-N-(3-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961269
N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958078
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
CID 108960828
3-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961240
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108988526
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958901
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28570686
6-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 109155138
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyphenyl)-2-methylpropanamide
CID 110438825
N-(3-chloro-4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942046

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide (CID 108961265) is 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide is COc1ccc(NC(=O)C(C)(C)C(=O)N2CCN(C(C)=O)CC2)cc1Cl.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is BIMYAYPLWREUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-12(23)21-7-9-22(10-8-21)17(25)18(2,3)16(24)20-13-5-6-15(26-4)14(19)11-13/h5-6,11H,7-10H2,1-4H3,(H,20,24).
What are the key properties of 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 381.86 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108961265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).