7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one

C21H29NO4 — CID 155561583

IUPAC7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCN(CCCCO)CC3)cc2oc1=O
InChIInChI=1S/C21H29NO4/c1-15-16(2)21(24)26-20-13-18(5-6-19(15)20)25-14-17-7-10-22(11-8-17)9-3-4-12-23/h5-6,13,17,23H,3-4,7-12,14H2,1-2H3
InChIKeyVTPAGWWPFBCDCN-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.27
Rot. Bonds7

About 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one

7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 155561583) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
PubChem CID155561583
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCN(CCCCO)CC3)cc2oc1=O
InChIInChI=1S/C21H29NO4/c1-15-16(2)21(24)26-20-13-18(5-6-19(15)20)25-14-17-7-10-22(11-8-17)9-3-4-12-23/h5-6,13,17,23H,3-4,7-12,14H2,1-2H3
InChIKeyVTPAGWWPFBCDCN-UHFFFAOYSA-N
XLogP3.27
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate
CID 155546201
7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155521356
7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155550151
7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one
CID 155531445
4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide
CID 20539723
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride
CID 155559130
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride
CID 90357370
7-[3-(4-aminopiperidin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;dihydrochloride
CID 20502647
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one (CID 155561583) is 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCC3CCN(CCCCO)CC3)cc2oc1=O.
What is the InChIKey of 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is VTPAGWWPFBCDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-15-16(2)21(24)26-20-13-18(5-6-19(15)20)25-14-17-7-10-22(11-8-17)9-3-4-12-23/h5-6,13,17,23H,3-4,7-12,14H2,1-2H3.
What are the key properties of 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 359.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 155561583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).