N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide

C27H26N2O4 — CID 46688183

IUPACN-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide
SMILESCc1c(O)ccc2c(CN(C)C(C)c3cccc(NC(=O)c4ccccc4)c3)cc(=O)oc12
InChIInChI=1S/C27H26N2O4/c1-17-24(30)13-12-23-21(15-25(31)33-26(17)23)16-29(3)18(2)20-10-7-11-22(14-20)28-27(32)19-8-5-4-6-9-19/h4-15,18,30H,16H2,1-3H3,(H,28,32)
InChIKeyVBQIXVCRBZTHRH-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.25
Rot. Bonds6

About N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide

N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide (PubChem CID 46688183) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide
PubChem CID46688183
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC NameN-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide
SMILESCc1c(O)ccc2c(CN(C)C(C)c3cccc(NC(=O)c4ccccc4)c3)cc(=O)oc12
InChIInChI=1S/C27H26N2O4/c1-17-24(30)13-12-23-21(15-25(31)33-26(17)23)16-29(3)18(2)20-10-7-11-22(14-20)28-27(32)19-8-5-4-6-9-19/h4-15,18,30H,16H2,1-3H3,(H,28,32)
InChIKeyVBQIXVCRBZTHRH-UHFFFAOYSA-N
XLogP5.25
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
N-[3-[1-[methyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]ethyl]phenyl]benzamide
CID 46515509
ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate
CID 46688232
N-[3-[1-[[2-(1-cyclopropylethylamino)-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide
CID 43065532
4-benzamido-N-[1-(3-benzamidophenyl)ethyl]-N-methylbenzamide
CID 46537045
N-[3-[(1R)-1-[cyclopentylmethylcarbamoyl(methyl)amino]ethyl]phenyl]benzamide
CID 94122244
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 31870185
N-[3-[1-[[2-(3-fluorophenyl)acetyl]-methylamino]ethyl]phenyl]benzamide
CID 46537955
N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide
CID 46688160
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051499
N-[3-[(1S)-1-[cyclopentanecarbonyl(methyl)amino]ethyl]phenyl]benzamide
CID 51930710
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960565

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide (CID 46688183) is N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide is Cc1c(O)ccc2c(CN(C)C(C)c3cccc(NC(=O)c4ccccc4)c3)cc(=O)oc12.
What is the InChIKey of N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide?
The InChIKey is VBQIXVCRBZTHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17-24(30)13-12-23-21(15-25(31)33-26(17)23)16-29(3)18(2)20-10-7-11-22(14-20)28-27(32)19-8-5-4-6-9-19/h4-15,18,30H,16H2,1-3H3,(H,28,32).
What are the key properties of N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide?
N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide is sourced from PubChem (CID 46688183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).