N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide

C21H22N2O5 — CID 90581507

IUPACN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC(O)c3ccc(N(C)C)cc3)c(=O)oc12
InChIInChI=1S/C21H22N2O5/c1-23(2)15-9-7-13(8-10-15)17(24)12-22-20(25)16-11-14-5-4-6-18(27-3)19(14)28-21(16)26/h4-11,17,24H,12H2,1-3H3,(H,22,25)
InChIKeyVGEWAAIKABIFGU-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.33
Rot. Bonds6

About N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 90581507) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID90581507
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC(O)c3ccc(N(C)C)cc3)c(=O)oc12
InChIInChI=1S/C21H22N2O5/c1-23(2)15-9-7-13(8-10-15)17(24)12-22-20(25)16-11-14-5-4-6-18(27-3)19(14)28-21(16)26/h4-11,17,24H,12H2,1-3H3,(H,22,25)
InChIKeyVGEWAAIKABIFGU-UHFFFAOYSA-N
XLogP2.33
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-naphthalen-1-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 90497338
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 90551984
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 71781600
N-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 95368202
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 90613369
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 122353954
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 10493768
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 39966511

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 90581507) is N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCC(O)c3ccc(N(C)C)cc3)c(=O)oc12.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is VGEWAAIKABIFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-23(2)15-9-7-13(8-10-15)17(24)12-22-20(25)16-11-14-5-4-6-18(27-3)19(14)28-21(16)26/h4-11,17,24H,12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 90581507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).