7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one

C22H25NO2 — CID 9436998

IUPAC7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
SMILESCCC[C@H](NCc1cc(=O)oc2c(C)c(C)ccc12)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-8-20(17-9-6-5-7-10-17)23-14-18-13-21(24)25-22-16(3)15(2)11-12-19(18)22/h5-7,9-13,20,23H,4,8,14H2,1-3H3/t20-/m0/s1
InChIKeyRXXVTWYLYYAAHN-FQEVSTJZSA-N
MW335.45 g/mol
LogP5.04
Rot. Bonds6

About 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one

7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one (PubChem CID 9436998) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
PubChem CID9436998
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
SMILESCCC[C@H](NCc1cc(=O)oc2c(C)c(C)ccc12)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-8-20(17-9-6-5-7-10-17)23-14-18-13-21(24)25-22-16(3)15(2)11-12-19(18)22/h5-7,9-13,20,23H,4,8,14H2,1-3H3/t20-/m0/s1
InChIKeyRXXVTWYLYYAAHN-FQEVSTJZSA-N
XLogP5.04
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9264789
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-acetamido-3-phenylpropanoate
CID 42898434
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132686
4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 46269071
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
CID 7928687
4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9262951

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one (CID 9436998) is 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one is CCC[C@H](NCc1cc(=O)oc2c(C)c(C)ccc12)c1ccccc1.
What is the InChIKey of 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one?
The InChIKey is RXXVTWYLYYAAHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-8-20(17-9-6-5-7-10-17)23-14-18-13-21(24)25-22-16(3)15(2)11-12-19(18)22/h5-7,9-13,20,23H,4,8,14H2,1-3H3/t20-/m0/s1.
What are the key properties of 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one?
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one has a molecular weight of 335.45 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 9436998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).