6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one

C19H25NO3 — CID 9256632

IUPAC6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
SMILESCCc1cc2c(CN[C@H]3CCCC[C@H]3C)cc(=O)oc2cc1O
InChIInChI=1S/C19H25NO3/c1-3-13-8-15-14(9-19(22)23-18(15)10-17(13)21)11-20-16-7-5-4-6-12(16)2/h8-10,12,16,20-21H,3-7,11H2,1-2H3/t12-,16+/m1/s1
InChIKeyOKPFYSMCMZHXRK-WBMJQRKESA-N
MW315.41 g/mol
LogP3.73
Rot. Bonds4

About 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one

6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one (PubChem CID 9256632) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
PubChem CID9256632
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
SMILESCCc1cc2c(CN[C@H]3CCCC[C@H]3C)cc(=O)oc2cc1O
InChIInChI=1S/C19H25NO3/c1-3-13-8-15-14(9-19(22)23-18(15)10-17(13)21)11-20-16-7-5-4-6-12(16)2/h8-10,12,16,20-21H,3-7,11H2,1-2H3/t12-,16+/m1/s1
InChIKeyOKPFYSMCMZHXRK-WBMJQRKESA-N
XLogP3.73
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one with MolForge

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Related Compounds

4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one
CID 51684418
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 9264316
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940007
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 55590902
6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
CID 9264226
6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one
CID 8750080
2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile
CID 60598218
4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 9444312
4-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 47810477
4-fluoro-2-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 103948660
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 8753523

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one (CID 9256632) is 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one is CCc1cc2c(CN[C@H]3CCCC[C@H]3C)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one?
The InChIKey is OKPFYSMCMZHXRK-WBMJQRKESA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-13-8-15-14(9-19(22)23-18(15)10-17(13)21)11-20-16-7-5-4-6-12(16)2/h8-10,12,16,20-21H,3-7,11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one?
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one has a molecular weight of 315.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 9256632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).