4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one

C19H26N2O4 — CID 111497009

IUPAC4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
SMILESCCC(CO)N1CCN(Cc2cc(=O)oc3cc(OC)ccc23)CC1
InChIInChI=1S/C19H26N2O4/c1-3-15(13-22)21-8-6-20(7-9-21)12-14-10-19(23)25-18-11-16(24-2)4-5-17(14)18/h4-5,10-11,15,22H,3,6-9,12-13H2,1-2H3
InChIKeyCCISAEHGDJIUQM-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.69
Rot. Bonds6

About 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one

4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one (PubChem CID 111497009) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
PubChem CID111497009
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
SMILESCCC(CO)N1CCN(Cc2cc(=O)oc3cc(OC)ccc23)CC1
InChIInChI=1S/C19H26N2O4/c1-3-15(13-22)21-8-6-20(7-9-21)12-14-10-19(23)25-18-11-16(24-2)4-5-17(14)18/h4-5,10-11,15,22H,3,6-9,12-13H2,1-2H3
InChIKeyCCISAEHGDJIUQM-UHFFFAOYSA-N
XLogP1.69
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-2-one
CID 2657102
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-methoxychromen-2-one
CID 11940249
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one
CID 8760387
7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8590683
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 2690477
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112798896
7-methoxy-4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
CID 4263411
1-[(7-methoxy-2-oxochromen-4-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 7756897

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one (CID 111497009) is 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one is CCC(CO)N1CCN(Cc2cc(=O)oc3cc(OC)ccc23)CC1.
What is the InChIKey of 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one?
The InChIKey is CCISAEHGDJIUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-3-15(13-22)21-8-6-20(7-9-21)12-14-10-19(23)25-18-11-16(24-2)4-5-17(14)18/h4-5,10-11,15,22H,3,6-9,12-13H2,1-2H3.
What are the key properties of 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one?
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one has a molecular weight of 346.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 111497009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).