8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride

C24H30Cl2N2O3 — CID 44667369

IUPAC8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride
SMILESCCc1cc(=O)oc2c(CNC3CCN(Cc4ccccc4)CC3)c(O)ccc12.Cl.Cl
InChIInChI=1S/C24H28N2O3.2ClH/c1-2-18-14-23(28)29-24-20(18)8-9-22(27)21(24)15-25-19-10-12-26(13-11-19)16-17-6-4-3-5-7-17;;/h3-9,14,19,25,27H,2,10-13,15-16H2,1H3;2*1H
InChIKeyMBNSIPIVDPXDJN-UHFFFAOYSA-N
MW465.42 g/mol
LogP4.66
Rot. Bonds6

About 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride

8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride (PubChem CID 44667369) 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]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride.

Molecular Properties

Compound Name8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride
PubChem CID44667369
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC Name8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride
SMILESCCc1cc(=O)oc2c(CNC3CCN(Cc4ccccc4)CC3)c(O)ccc12.Cl.Cl
InChIInChI=1S/C24H28N2O3.2ClH/c1-2-18-14-23(28)29-24-20(18)8-9-22(27)21(24)15-25-19-10-12-26(13-11-19)16-17-6-4-3-5-7-17;;/h3-9,14,19,25,27H,2,10-13,15-16H2,1H3;2*1H
InChIKeyMBNSIPIVDPXDJN-UHFFFAOYSA-N
XLogP4.66
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.66
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]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride
CID 44668199
4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one
CID 9264006
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
4-[[(1-benzylpiperidin-4-yl)amino]methyl]benzene-1,3-diol
CID 83453608
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1H-quinolin-2-one
CID 119136081
N-(1-benzylpiperidin-4-yl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 4904725

Frequently Asked Questions

What is the IUPAC name of 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride?
The IUPAC name of 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride (CID 44667369) is 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride.
What is the SMILES notation for 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride?
The canonical SMILES for 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride is CCc1cc(=O)oc2c(CNC3CCN(Cc4ccccc4)CC3)c(O)ccc12.Cl.Cl.
What is the InChIKey of 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride?
The InChIKey is MBNSIPIVDPXDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.2ClH/c1-2-18-14-23(28)29-24-20(18)8-9-22(27)21(24)15-25-19-10-12-26(13-11-19)16-17-6-4-3-5-7-17;;/h3-9,14,19,25,27H,2,10-13,15-16H2,1H3;2*1H.
What are the key properties of 8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride?
8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride has a molecular weight of 465.42 g/mol, XLogP of 4.66, 6 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]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride is sourced from PubChem (CID 44667369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).