8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride

C22H32ClNO3 — CID 24835317

IUPAC8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride
SMILESCCCc1cc2c(C)cc(=O)oc2c(CN(CC)C2CCCCC2)c1O.Cl
InChIInChI=1S/C22H31NO3.ClH/c1-4-9-16-13-18-15(3)12-20(24)26-22(18)19(21(16)25)14-23(5-2)17-10-7-6-8-11-17;/h12-13,17,25H,4-11,14H2,1-3H3;1H
InChIKeySZYZUZMMAGYLIU-UHFFFAOYSA-N
MW393.96 g/mol
LogP5.34
Rot. Bonds6

About 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride

8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride (PubChem CID 24835317) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride
PubChem CID24835317
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Name8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride
SMILESCCCc1cc2c(C)cc(=O)oc2c(CN(CC)C2CCCCC2)c1O.Cl
InChIInChI=1S/C22H31NO3.ClH/c1-4-9-16-13-18-15(3)12-20(24)26-22(18)19(21(16)25)14-23(5-2)17-10-7-6-8-11-17;/h12-13,17,25H,4-11,14H2,1-3H3;1H
InChIKeySZYZUZMMAGYLIU-UHFFFAOYSA-N
XLogP5.34
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.34
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'}

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Related Compounds

6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
4-[[cyclohexyl(ethyl)amino]methyl]-2,6-dimethylphenol
CID 78907248
6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 6929361
6-chloro-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one
CID 7461185
6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5397043
[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9317281
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
CID 18593591
methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate
CID 110275555
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol
CID 154338312
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938202

Frequently Asked Questions

What is the IUPAC name of 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride?
The IUPAC name of 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride (CID 24835317) is 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride.
What is the SMILES notation for 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride?
The canonical SMILES for 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride is CCCc1cc2c(C)cc(=O)oc2c(CN(CC)C2CCCCC2)c1O.Cl.
What is the InChIKey of 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride?
The InChIKey is SZYZUZMMAGYLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3.ClH/c1-4-9-16-13-18-15(3)12-20(24)26-22(18)19(21(16)25)14-23(5-2)17-10-7-6-8-11-17;/h12-13,17,25H,4-11,14H2,1-3H3;1H.
What are the key properties of 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride?
8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride is sourced from PubChem (CID 24835317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).