3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride

C24H29ClN2O4 — CID 44668101

IUPAC3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(CNCCN3CCOCC3)c(O)ccc12.Cl
InChIInChI=1S/C24H28N2O4.ClH/c1-17-19-7-8-22(27)21(16-25-9-10-26-11-13-29-14-12-26)23(19)30-24(28)20(17)15-18-5-3-2-4-6-18;/h2-8,25,27H,9-16H2,1H3;1H
InChIKeyDNBURTRELXFOIU-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.24
Rot. Bonds7

About 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride

3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride (PubChem CID 44668101) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride
PubChem CID44668101
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(CNCCN3CCOCC3)c(O)ccc12.Cl
InChIInChI=1S/C24H28N2O4.ClH/c1-17-19-7-8-22(27)21(16-25-9-10-26-11-13-29-14-12-26)23(19)30-24(28)20(17)15-18-5-3-2-4-6-18;/h2-8,25,27H,9-16H2,1H3;1H
InChIKeyDNBURTRELXFOIU-UHFFFAOYSA-N
XLogP3.24
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride?
The IUPAC name of 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride (CID 44668101) is 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride.
What is the SMILES notation for 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride?
The canonical SMILES for 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride is Cc1c(Cc2ccccc2)c(=O)oc2c(CNCCN3CCOCC3)c(O)ccc12.Cl.
What is the InChIKey of 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride?
The InChIKey is DNBURTRELXFOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4.ClH/c1-17-19-7-8-22(27)21(16-25-9-10-26-11-13-29-14-12-26)23(19)30-24(28)20(17)15-18-5-3-2-4-6-18;/h2-8,25,27H,9-16H2,1H3;1H.
What are the key properties of 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride?
3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride has a molecular weight of 444.96 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride is sourced from PubChem (CID 44668101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).