7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride

C26H26ClNO3 — CID 122180434

IUPAC7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
SMILESCc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccccc4)cc3)ccc12.Cl
InChIInChI=1S/C26H25NO3.ClH/c1-19-14-26(28)30-25-15-23(12-13-24(19)25)29-18-22-10-8-21(9-11-22)17-27(2)16-20-6-4-3-5-7-20;/h3-15H,16-18H2,1-2H3;1H
InChIKeyGDOQYXLNAKCFNO-UHFFFAOYSA-N
MW435.95 g/mol
LogP5.73
Rot. Bonds7

About 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride

7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride (PubChem CID 122180434) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
PubChem CID122180434
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
SMILESCc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccccc4)cc3)ccc12.Cl
InChIInChI=1S/C26H25NO3.ClH/c1-19-14-26(28)30-25-15-23(12-13-24(19)25)29-18-22-10-8-21(9-11-22)17-27(2)16-20-6-4-3-5-7-20;/h3-15H,16-18H2,1-2H3;1H
InChIKeyGDOQYXLNAKCFNO-UHFFFAOYSA-N
XLogP5.73
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
7-[[4-[2-[benzyl(methyl)amino]ethyl]phenyl]methoxy]chromen-2-one
CID 122180470
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858747
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 17465642
4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride
CID 122180467
4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
CID 2102682
N-methyl-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(thiophen-3-ylmethyl)benzamide
CID 27742540
N-[(4-fluorophenyl)methyl]-N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524874
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2095409
4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one
CID 177377058
N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 7946928

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride?
The IUPAC name of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride (CID 122180434) is 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride.
What is the SMILES notation for 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride?
The canonical SMILES for 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride is Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccccc4)cc3)ccc12.Cl.
What is the InChIKey of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride?
The InChIKey is GDOQYXLNAKCFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3.ClH/c1-19-14-26(28)30-25-15-23(12-13-24(19)25)29-18-22-10-8-21(9-11-22)17-27(2)16-20-6-4-3-5-7-20;/h3-15H,16-18H2,1-2H3;1H.
What are the key properties of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride?
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride is sourced from PubChem (CID 122180434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).