4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one

C23H26N2O3 — CID 6463453

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
SMILESCCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H26N2O3/c1-2-27-20-8-9-22-21(15-20)19(14-23(26)28-22)17-25-12-10-24(11-13-25)16-18-6-4-3-5-7-18/h3-9,14-15H,2,10-13,16-17H2,1H3
InChIKeyKFVGOFZJSGSPKU-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.51
Rot. Bonds6

About 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one

4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one (PubChem CID 6463453) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
PubChem CID6463453
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
SMILESCCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H26N2O3/c1-2-27-20-8-9-22-21(15-20)19(14-23(26)28-22)17-25-12-10-24(11-13-25)16-18-6-4-3-5-7-18/h3-9,14-15H,2,10-13,16-17H2,1H3
InChIKeyKFVGOFZJSGSPKU-UHFFFAOYSA-N
XLogP3.51
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 23606560
N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251268
6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 17112418
6-ethoxy-4-propylchromen-2-one
CID 134087770
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
1-cyclohexyl-4-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 23608172
3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one
CID 17088131
6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
CID 55470792
6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one
CID 23606545
N-(1-benzylpiperidin-4-yl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 4904725
7-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-one
CID 20951747

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one (CID 6463453) is 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one is CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one?
The InChIKey is KFVGOFZJSGSPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-2-27-20-8-9-22-21(15-20)19(14-23(26)28-22)17-25-12-10-24(11-13-25)16-18-6-4-3-5-7-18/h3-9,14-15H,2,10-13,16-17H2,1H3.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one?
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one is sourced from PubChem (CID 6463453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).