4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one

C20H21NO3 — CID 51132763

IUPAC4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN(CC(C)O)c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C20H21NO3/c1-14-8-9-18-16(11-20(23)24-19(18)10-14)13-21(12-15(2)22)17-6-4-3-5-7-17/h3-11,15,22H,12-13H2,1-2H3
InChIKeyHNWJOOZPQORIEH-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.49
Rot. Bonds5

About 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one

4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one (PubChem CID 51132763) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one
PubChem CID51132763
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN(CC(C)O)c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C20H21NO3/c1-14-8-9-18-16(11-20(23)24-19(18)10-14)13-21(12-15(2)22)17-6-4-3-5-7-17/h3-11,15,22H,12-13H2,1-2H3
InChIKeyHNWJOOZPQORIEH-UHFFFAOYSA-N
XLogP3.49
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
CID 55061028
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 46367791
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 41148930
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 27205990
7-methyl-4-propan-2-ylchromen-2-one
CID 89182688
4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
CID 60691685
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 17251263
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one (CID 51132763) is 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one is Cc1ccc2c(CN(CC(C)O)c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one?
The InChIKey is HNWJOOZPQORIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-8-9-18-16(11-20(23)24-19(18)10-14)13-21(12-15(2)22)17-6-4-3-5-7-17/h3-11,15,22H,12-13H2,1-2H3.
What are the key properties of 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one?
4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one has a molecular weight of 323.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 51132763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).