N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one

C26H29NO5 — CID 159479298

IUPACN-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one
SMILESCON(C)C(=O)c1oc2ccccc2c1C.Cc1c(C(=O)CC(C)C)oc2ccccc12
InChIInChI=1S/C14H16O2.C12H13NO3/c1-9(2)8-12(15)14-10(3)11-6-4-5-7-13(11)16-14;1-8-9-6-4-5-7-10(9)16-11(8)12(14)13(2)15-3/h4-7,9H,8H2,1-3H3;4-7H,1-3H3
InChIKeyLWUJDGNRDJBVLP-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.34
Rot. Bonds5

About N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one

N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one (PubChem CID 159479298) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one.

Molecular Properties

Compound NameN-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one
PubChem CID159479298
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC NameN-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one
SMILESCON(C)C(=O)c1oc2ccccc2c1C.Cc1c(C(=O)CC(C)C)oc2ccccc12
InChIInChI=1S/C14H16O2.C12H13NO3/c1-9(2)8-12(15)14-10(3)11-6-4-5-7-13(11)16-14;1-8-9-6-4-5-7-10(9)16-11(8)12(14)13(2)15-3/h4-7,9H,8H2,1-3H3;4-7H,1-3H3
InChIKeyLWUJDGNRDJBVLP-UHFFFAOYSA-N
XLogP6.34
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one?
The IUPAC name of N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one (CID 159479298) is N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one.
What is the SMILES notation for N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one?
The canonical SMILES for N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one is CON(C)C(=O)c1oc2ccccc2c1C.Cc1c(C(=O)CC(C)C)oc2ccccc12.
What is the InChIKey of N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one?
The InChIKey is LWUJDGNRDJBVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2.C12H13NO3/c1-9(2)8-12(15)14-10(3)11-6-4-5-7-13(11)16-14;1-8-9-6-4-5-7-10(9)16-11(8)12(14)13(2)15-3/h4-7,9H,8H2,1-3H3;4-7H,1-3H3.
What are the key properties of N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one?
N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one has a molecular weight of 435.52 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one is sourced from PubChem (CID 159479298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).