4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one

C21H23NO3 — CID 5389209

IUPAC4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESCN(Cc1c(O)ccc2c1oc(=O)c1ccccc12)C1CCCCC1
InChIInChI=1S/C21H23NO3/c1-22(14-7-3-2-4-8-14)13-18-19(23)12-11-16-15-9-5-6-10-17(15)21(24)25-20(16)18/h5-6,9-12,14,23H,2-4,7-8,13H2,1H3
InChIKeyYQIBCBWHGJLCTN-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.42
Rot. Bonds3

About 4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one

4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one (PubChem CID 5389209) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one
PubChem CID5389209
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESCN(Cc1c(O)ccc2c1oc(=O)c1ccccc12)C1CCCCC1
InChIInChI=1S/C21H23NO3/c1-22(14-7-3-2-4-8-14)13-18-19(23)12-11-16-15-9-5-6-10-17(15)21(24)25-20(16)18/h5-6,9-12,14,23H,2-4,7-8,13H2,1H3
InChIKeyYQIBCBWHGJLCTN-UHFFFAOYSA-N
XLogP4.42
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one?
The IUPAC name of 4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one (CID 5389209) is 4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one.
What is the SMILES notation for 4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one?
The canonical SMILES for 4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one is CN(Cc1c(O)ccc2c1oc(=O)c1ccccc12)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one?
The InChIKey is YQIBCBWHGJLCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-22(14-7-3-2-4-8-14)13-18-19(23)12-11-16-15-9-5-6-10-17(15)21(24)25-20(16)18/h5-6,9-12,14,23H,2-4,7-8,13H2,1H3.
What are the key properties of 4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one?
4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one has a molecular weight of 337.42 g/mol, XLogP of 4.42, 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]-3-hydroxybenzo[c]chromen-6-one is sourced from PubChem (CID 5389209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).