3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one

C26H37NO4 — CID 46898015

IUPAC3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one
SMILESO=c1c(CNC(CO)CC2CCCCC2)coc2cccc(OCC3CCCCC3)c12
InChIInChI=1S/C26H37NO4/c28-16-22(14-19-8-3-1-4-9-19)27-15-21-18-31-24-13-7-12-23(25(24)26(21)29)30-17-20-10-5-2-6-11-20/h7,12-13,18-20,22,27-28H,1-6,8-11,14-17H2
InChIKeyZHMNEHUEHZCUSB-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.17
Rot. Bonds9

About 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one

3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one (PubChem CID 46898015) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one.

Molecular Properties

Compound Name3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one
PubChem CID46898015
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one
SMILESO=c1c(CNC(CO)CC2CCCCC2)coc2cccc(OCC3CCCCC3)c12
InChIInChI=1S/C26H37NO4/c28-16-22(14-19-8-3-1-4-9-19)27-15-21-18-31-24-13-7-12-23(25(24)26(21)29)30-17-20-10-5-2-6-11-20/h7,12-13,18-20,22,27-28H,1-6,8-11,14-17H2
InChIKeyZHMNEHUEHZCUSB-UHFFFAOYSA-N
XLogP5.17
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one?
The IUPAC name of 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one (CID 46898015) is 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one.
What is the SMILES notation for 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one?
The canonical SMILES for 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one is O=c1c(CNC(CO)CC2CCCCC2)coc2cccc(OCC3CCCCC3)c12.
What is the InChIKey of 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one?
The InChIKey is ZHMNEHUEHZCUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c28-16-22(14-19-8-3-1-4-9-19)27-15-21-18-31-24-13-7-12-23(25(24)26(21)29)30-17-20-10-5-2-6-11-20/h7,12-13,18-20,22,27-28H,1-6,8-11,14-17H2.
What are the key properties of 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one?
3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one has a molecular weight of 427.59 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]methyl]-5-(cyclohexylmethoxy)chromen-4-one is sourced from PubChem (CID 46898015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).