N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide

C21H22N2O6 — CID 87589006

IUPACN-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCOc1c(OC)ccc2cc(C(=O)Nc3ccc(C(O)CN)cc3)c(=O)oc12
InChIInChI=1S/C21H22N2O6/c1-3-28-19-17(27-2)9-6-13-10-15(21(26)29-18(13)19)20(25)23-14-7-4-12(5-8-14)16(24)11-22/h4-10,16,24H,3,11,22H2,1-2H3,(H,23,25)
InChIKeyJSHNQJCPTBAPHW-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.44
Rot. Bonds7

About N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide

N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide (PubChem CID 87589006) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide
PubChem CID87589006
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC NameN-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCOc1c(OC)ccc2cc(C(=O)Nc3ccc(C(O)CN)cc3)c(=O)oc12
InChIInChI=1S/C21H22N2O6/c1-3-28-19-17(27-2)9-6-13-10-15(21(26)29-18(13)19)20(25)23-14-7-4-12(5-8-14)16(24)11-22/h4-10,16,24H,3,11,22H2,1-2H3,(H,23,25)
InChIKeyJSHNQJCPTBAPHW-UHFFFAOYSA-N
XLogP2.44
TPSA124.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-amino-1-hydroxyethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87590541
N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-8-(2-methylpropoxy)-2-oxochromene-3-carboxamide
CID 87589481
8-ethoxy-7-methoxy-N-(2-methyl-4-sulfamoylphenyl)-2-oxochromene-3-carboxamide
CID 52931842
N-[4-[[acetyl(methyl)amino]methyl]phenyl]-7-methoxy-2-oxo-8-propan-2-yloxychromene-3-carboxamide
CID 87679955
N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
CID 87589202
7-methoxy-N-[4-(1-nitrosoethyl)phenyl]-2-oxo-8-propylchromene-3-carboxamide
CID 90787276
8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 87600047
N-[4-(hydroxymethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932181
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886
N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 87690725
N-[4-[1-(aminomethyl)cyclopropyl]phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87589261
N-[4-(aminomethyl)-3-methylphenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 24763189

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide (CID 87589006) is N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide is CCOc1c(OC)ccc2cc(C(=O)Nc3ccc(C(O)CN)cc3)c(=O)oc12.
What is the InChIKey of N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is JSHNQJCPTBAPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-28-19-17(27-2)9-6-13-10-15(21(26)29-18(13)19)20(25)23-14-7-4-12(5-8-14)16(24)11-22/h4-10,16,24H,3,11,22H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide?
N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 87589006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).