4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one

C22H25NO3 — CID 8992297

IUPAC4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one
SMILESCCc1ccc([C@H](NCc2cc(=O)oc3cc(O)ccc23)C(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-4-15-5-7-16(8-6-15)22(14(2)3)23-13-17-11-21(25)26-20-12-18(24)9-10-19(17)20/h5-12,14,22-24H,4,13H2,1-3H3/t22-/m1/s1
InChIKeyNKGSHOOEMJOBLV-JOCHJYFZSA-N
MW351.45 g/mol
LogP4.55
Rot. Bonds6

About 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one

4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one (PubChem CID 8992297) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one
PubChem CID8992297
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one
SMILESCCc1ccc([C@H](NCc2cc(=O)oc3cc(O)ccc23)C(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-4-15-5-7-16(8-6-15)22(14(2)3)23-13-17-11-21(25)26-20-12-18(24)9-10-19(17)20/h5-12,14,22-24H,4,13H2,1-3H3/t22-/m1/s1
InChIKeyNKGSHOOEMJOBLV-JOCHJYFZSA-N
XLogP4.55
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
2-[[[1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]phenol
CID 43103836
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
7-ethyl-4-[[[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]methyl]chromen-2-one
CID 9266024
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
6-ethyl-7-hydroxy-4-[[[(2R)-3-methylbutan-2-yl]amino]methyl]chromen-2-one
CID 8744144
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one
CID 9052092

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one (CID 8992297) is 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one is CCc1ccc([C@H](NCc2cc(=O)oc3cc(O)ccc23)C(C)C)cc1.
What is the InChIKey of 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one?
The InChIKey is NKGSHOOEMJOBLV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-15-5-7-16(8-6-15)22(14(2)3)23-13-17-11-21(25)26-20-12-18(24)9-10-19(17)20/h5-12,14,22-24H,4,13H2,1-3H3/t22-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one?
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one has a molecular weight of 351.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 8992297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).