4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one

C21H22N2O3 — CID 44561858

IUPAC4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one
SMILESCOc1ccc(N2CCN(c3cc(=O)oc4ccc(C)cc34)CC2)cc1
InChIInChI=1S/C21H22N2O3/c1-15-3-8-20-18(13-15)19(14-21(24)26-20)23-11-9-22(10-12-23)16-4-6-17(25-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeySCLAVOANNLALMA-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.44
Rot. Bonds3

About 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one

4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one (PubChem CID 44561858) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one
PubChem CID44561858
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one
SMILESCOc1ccc(N2CCN(c3cc(=O)oc4ccc(C)cc34)CC2)cc1
InChIInChI=1S/C21H22N2O3/c1-15-3-8-20-18(13-15)19(14-21(24)26-20)23-11-9-22(10-12-23)16-4-6-17(25-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeySCLAVOANNLALMA-UHFFFAOYSA-N
XLogP3.44
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one
CID 44561935
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35181036
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methylquinolin-4-one
CID 100742188
4-morpholin-4-ylbenzo[g]chromen-2-one
CID 11346540
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8590683
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2460329
10-methoxy-2-methylnaphtho[2,3-c]chromen-6-one
CID 15262080
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzoxazole
CID 51179578

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one (CID 44561858) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one is COc1ccc(N2CCN(c3cc(=O)oc4ccc(C)cc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one?
The InChIKey is SCLAVOANNLALMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-3-8-20-18(13-15)19(14-21(24)26-20)23-11-9-22(10-12-23)16-4-6-17(25-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one?
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one has a molecular weight of 350.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one is sourced from PubChem (CID 44561858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).