4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one

C18H23NO3 — CID 27134592

IUPAC4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN(C)C3CCCCC3)cc(=O)oc12
InChIInChI=1S/C18H23NO3/c1-12-16(20)9-8-15-13(10-17(21)22-18(12)15)11-19(2)14-6-4-3-5-7-14/h8-10,14,20H,3-7,11H2,1-2H3
InChIKeyDBBIDPOPGNCGRF-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.57
Rot. Bonds3

About 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one

4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 27134592) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID27134592
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN(C)C3CCCCC3)cc(=O)oc12
InChIInChI=1S/C18H23NO3/c1-12-16(20)9-8-15-13(10-17(21)22-18(12)15)11-19(2)14-6-4-3-5-7-14/h8-10,14,20H,3-7,11H2,1-2H3
InChIKeyDBBIDPOPGNCGRF-UHFFFAOYSA-N
XLogP3.57
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one (CID 27134592) is 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CN(C)C3CCCCC3)cc(=O)oc12.
What is the InChIKey of 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is DBBIDPOPGNCGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-16(20)9-8-15-13(10-17(21)22-18(12)15)11-19(2)14-6-4-3-5-7-14/h8-10,14,20H,3-7,11H2,1-2H3.
What are the key properties of 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one?
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 301.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 27134592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).