N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide

C21H23NO4 — CID 122132125

IUPACN-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide
SMILESCOC(OC)c1ccc(CNC(=O)c2oc3c(C)cccc3c2C)cc1
InChIInChI=1S/C21H23NO4/c1-13-6-5-7-17-14(2)19(26-18(13)17)20(23)22-12-15-8-10-16(11-9-15)21(24-3)25-4/h5-11,21H,12H2,1-4H3,(H,22,23)
InChIKeyOBRFOTZREBIZEU-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.27
Rot. Bonds6

About N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide

N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 122132125) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide
PubChem CID122132125
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC NameN-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide
SMILESCOC(OC)c1ccc(CNC(=O)c2oc3c(C)cccc3c2C)cc1
InChIInChI=1S/C21H23NO4/c1-13-6-5-7-17-14(2)19(26-18(13)17)20(23)22-12-15-8-10-16(11-9-15)21(24-3)25-4/h5-11,21H,12H2,1-4H3,(H,22,23)
InChIKeyOBRFOTZREBIZEU-UHFFFAOYSA-N
XLogP4.27
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(methanesulfonamido)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 51124817
3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 47366244
3,7-dimethyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119504301
3,7-dimethyl-N-[2-(N-methylanilino)ethyl]-1-benzofuran-2-carboxamide
CID 55996601
3,5,7-trimethyl-N-[(4-phenoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 163347487
2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99606154
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119244664
2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242689
N'-benzoyl-3,7-dimethyl-1-benzofuran-2-carbohydrazide
CID 60564685
3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide
CID 86779911
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 111480979
N'-(4-ethoxy-3-methoxybenzoyl)-3,7-dimethyl-1-benzofuran-2-carbohydrazide
CID 55996326

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide (CID 122132125) is N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide is COC(OC)c1ccc(CNC(=O)c2oc3c(C)cccc3c2C)cc1.
What is the InChIKey of N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is OBRFOTZREBIZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-6-5-7-17-14(2)19(26-18(13)17)20(23)22-12-15-8-10-16(11-9-15)21(24-3)25-4/h5-11,21H,12H2,1-4H3,(H,22,23).
What are the key properties of N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide?
N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 122132125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).