4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one

C18H22N2O3 — CID 2101263

IUPAC4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
SMILESCC(=O)N1CCN(Cc2cc(=O)oc3cc(C)c(C)cc23)CC1
InChIInChI=1S/C18H22N2O3/c1-12-8-16-15(10-18(22)23-17(16)9-13(12)2)11-19-4-6-20(7-5-19)14(3)21/h8-10H,4-7,11H2,1-3H3
InChIKeyZDNBEWLQAHKNCZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.07
Rot. Bonds2

About 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one

4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one (PubChem CID 2101263) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
PubChem CID2101263
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
SMILESCC(=O)N1CCN(Cc2cc(=O)oc3cc(C)c(C)cc23)CC1
InChIInChI=1S/C18H22N2O3/c1-12-8-16-15(10-18(22)23-17(16)9-13(12)2)11-19-4-6-20(7-5-19)14(3)21/h8-10H,4-7,11H2,1-3H3
InChIKeyZDNBEWLQAHKNCZ-UHFFFAOYSA-N
XLogP2.07
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
CID 35209077
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 32578944
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 36900963
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 4794683
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 87019513
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one (CID 2101263) is 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one is CC(=O)N1CCN(Cc2cc(=O)oc3cc(C)c(C)cc23)CC1.
What is the InChIKey of 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one?
The InChIKey is ZDNBEWLQAHKNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-8-16-15(10-18(22)23-17(16)9-13(12)2)11-19-4-6-20(7-5-19)14(3)21/h8-10H,4-7,11H2,1-3H3.
What are the key properties of 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one?
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one has a molecular weight of 314.39 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 2101263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).