N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide

C21H26N2O3 — CID 119121934

IUPACN-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNCc2ccc3c(c2)CC(C)(C)O3)cc1
InChIInChI=1S/C21H26N2O3/c1-21(2)13-17-12-15(4-9-19(17)26-21)14-22-10-11-23-20(24)16-5-7-18(25-3)8-6-16/h4-9,12,22H,10-11,13-14H2,1-3H3,(H,23,24)
InChIKeyWODDJOSRTOLBPM-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.93
Rot. Bonds7

About N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide

N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide (PubChem CID 119121934) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide
PubChem CID119121934
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNCc2ccc3c(c2)CC(C)(C)O3)cc1
InChIInChI=1S/C21H26N2O3/c1-21(2)13-17-12-15(4-9-19(17)26-21)14-22-10-11-23-20(24)16-5-7-18(25-3)8-6-16/h4-9,12,22H,10-11,13-14H2,1-3H3,(H,23,24)
InChIKeyWODDJOSRTOLBPM-UHFFFAOYSA-N
XLogP2.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethoxy]acetamide
CID 106235576
N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide
CID 63271377
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-N,N-diethylacetamide
CID 115614318
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methoxyaniline
CID 63271150
3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422501
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805242
N-[2-[(4-methoxybenzoyl)amino]ethyl]-3,5-dimethyladamantane-1-carboxamide
CID 112846085
4-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962047
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpropan-2-amine
CID 63270797

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide (CID 119121934) is N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCNCc2ccc3c(c2)CC(C)(C)O3)cc1.
What is the InChIKey of N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide?
The InChIKey is WODDJOSRTOLBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2)13-17-12-15(4-9-19(17)26-21)14-22-10-11-23-20(24)16-5-7-18(25-3)8-6-16/h4-9,12,22H,10-11,13-14H2,1-3H3,(H,23,24).
What are the key properties of N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide?
N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide has a molecular weight of 354.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 119121934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).