4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one

C21H22N2O5 — CID 175576953

IUPAC4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1C(=O)C(N)C(C)O
InChIInChI=1S/C21H22N2O5/c1-12(24)20(22)21(26)15-10-13(8-9-17(15)27-3)23(2)16-11-19(25)28-18-7-5-4-6-14(16)18/h4-12,20,24H,22H2,1-3H3
InChIKeyWKUUMUMTNVFHGG-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.46
Rot. Bonds6

About 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one

4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one (PubChem CID 175576953) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one.

Molecular Properties

Compound Name4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one
PubChem CID175576953
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1C(=O)C(N)C(C)O
InChIInChI=1S/C21H22N2O5/c1-12(24)20(22)21(26)15-10-13(8-9-17(15)27-3)23(2)16-11-19(25)28-18-7-5-4-6-14(16)18/h4-12,20,24H,22H2,1-3H3
InChIKeyWKUUMUMTNVFHGG-UHFFFAOYSA-N
XLogP2.46
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide
CID 167438387
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-(propan-2-ylamino)propanamide
CID 175380473
methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
CID 135259626
formaldehyde;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one
CID 145279050
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate
CID 135265494
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate
CID 135265484
4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one
CID 160882643
(2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide
CID 175862582
4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one
CID 158136587
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]pent-4-enamide
CID 135265412
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]heptanamide
CID 135259614
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 175389088

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one?
The IUPAC name of 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one (CID 175576953) is 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one.
What is the SMILES notation for 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one?
The canonical SMILES for 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1C(=O)C(N)C(C)O.
What is the InChIKey of 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one?
The InChIKey is WKUUMUMTNVFHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12(24)20(22)21(26)15-10-13(8-9-17(15)27-3)23(2)16-11-19(25)28-18-7-5-4-6-14(16)18/h4-12,20,24H,22H2,1-3H3.
What are the key properties of 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one?
4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one has a molecular weight of 382.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one is sourced from PubChem (CID 175576953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).