4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one

C16H19N3O2 — CID 81460455

IUPAC4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
SMILESCc1ccc(C(=O)N2CCN(C)C(=O)C2)cc1C#CCN
InChIInChI=1S/C16H19N3O2/c1-12-5-6-14(10-13(12)4-3-7-17)16(21)19-9-8-18(2)15(20)11-19/h5-6,10H,7-9,11,17H2,1-2H3
InChIKeyCLLFYMHUSBGXII-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.22
Rot. Bonds1

About 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one

4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one (PubChem CID 81460455) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
PubChem CID81460455
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
SMILESCc1ccc(C(=O)N2CCN(C)C(=O)C2)cc1C#CCN
InChIInChI=1S/C16H19N3O2/c1-12-5-6-14(10-13(12)4-3-7-17)16(21)19-9-8-18(2)15(20)11-19/h5-6,10H,7-9,11,17H2,1-2H3
InChIKeyCLLFYMHUSBGXII-UHFFFAOYSA-N
XLogP0.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
CID 79684444
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
CID 81476214
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 81460197
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 81459935
4-(4-fluoro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 64679893
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
CID 64694147
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2,5-dimethylpiperidin-1-yl)methanone
CID 81458683
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 81460594
4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
CID 64682228
1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107030966

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one (CID 81460455) is 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one is Cc1ccc(C(=O)N2CCN(C)C(=O)C2)cc1C#CCN.
What is the InChIKey of 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one?
The InChIKey is CLLFYMHUSBGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-5-6-14(10-13(12)4-3-7-17)16(21)19-9-8-18(2)15(20)11-19/h5-6,10H,7-9,11,17H2,1-2H3.
What are the key properties of 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one?
4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one has a molecular weight of 285.35 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 81460455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).