8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride

C24H30Cl2N2O3 — CID 44668199

IUPAC8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride
SMILESCc1c(C)c2ccc(O)c(CNC3CCN(Cc4ccccc4)CC3)c2oc1=O.Cl.Cl
InChIInChI=1S/C24H28N2O3.2ClH/c1-16-17(2)24(28)29-23-20(16)8-9-22(27)21(23)14-25-19-10-12-26(13-11-19)15-18-6-4-3-5-7-18;;/h3-9,19,25,27H,10-15H2,1-2H3;2*1H
InChIKeyZYMVSJKBSWWBAZ-UHFFFAOYSA-N
MW465.42 g/mol
LogP4.71
Rot. Bonds5

About 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride

8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride (PubChem CID 44668199) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride.

Molecular Properties

Compound Name8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride
PubChem CID44668199
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC Name8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride
SMILESCc1c(C)c2ccc(O)c(CNC3CCN(Cc4ccccc4)CC3)c2oc1=O.Cl.Cl
InChIInChI=1S/C24H28N2O3.2ClH/c1-16-17(2)24(28)29-23-20(16)8-9-22(27)21(23)14-25-19-10-12-26(13-11-19)15-18-6-4-3-5-7-18;;/h3-9,19,25,27H,10-15H2,1-2H3;2*1H
InChIKeyZYMVSJKBSWWBAZ-UHFFFAOYSA-N
XLogP4.71
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride
CID 44667369
7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride
CID 44667452
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5417114
2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 6081282
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate
CID 97045626
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-3-yl]acetate
CID 71754535
4-[[(1-benzylpiperidin-4-yl)amino]methyl]benzene-1,3-diol
CID 83453608
1-benzyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine;dihydrochloride
CID 17159249
1-benzyl-N-(1,3-dioxolan-2-ylmethyl)piperidin-4-amine
CID 69192482
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 44667308
1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride
CID 17159480

Frequently Asked Questions

What is the IUPAC name of 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride?
The IUPAC name of 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride (CID 44668199) is 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride.
What is the SMILES notation for 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride?
The canonical SMILES for 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride is Cc1c(C)c2ccc(O)c(CNC3CCN(Cc4ccccc4)CC3)c2oc1=O.Cl.Cl.
What is the InChIKey of 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride?
The InChIKey is ZYMVSJKBSWWBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.2ClH/c1-16-17(2)24(28)29-23-20(16)8-9-22(27)21(23)14-25-19-10-12-26(13-11-19)15-18-6-4-3-5-7-18;;/h3-9,19,25,27H,10-15H2,1-2H3;2*1H.
What are the key properties of 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride?
8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride has a molecular weight of 465.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride is sourced from PubChem (CID 44668199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).