N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide

C21H23N3O5 — CID 86600353

IUPACN-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide
SMILESCN(C)Cc1c(C(=O)NCCOc2ccc(O)cc2C(N)=O)oc2ccccc12
InChIInChI=1S/C21H23N3O5/c1-24(2)12-16-14-5-3-4-6-18(14)29-19(16)21(27)23-9-10-28-17-8-7-13(25)11-15(17)20(22)26/h3-8,11,25H,9-10,12H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyVPBOCHFZXIZNQW-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.11
Rot. Bonds8

About N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide

N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide (PubChem CID 86600353) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide
PubChem CID86600353
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide
SMILESCN(C)Cc1c(C(=O)NCCOc2ccc(O)cc2C(N)=O)oc2ccccc12
InChIInChI=1S/C21H23N3O5/c1-24(2)12-16-14-5-3-4-6-18(14)29-19(16)21(27)23-9-10-28-17-8-7-13(25)11-15(17)20(22)26/h3-8,11,25H,9-10,12H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyVPBOCHFZXIZNQW-UHFFFAOYSA-N
XLogP2.11
TPSA118.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 11749858
3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane
CID 159274996
N-[2-(2-carbamoylphenoxy)ethyl]-3-(3-hydroxypropoxymethyl)-1-benzofuran-2-carboxamide
CID 91317388
3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 119432397
3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide
CID 167213495
N-(2-methoxyethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 9205135
3-[(dimethylamino)methyl]-N-[(4-hydroxythian-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 111484704
3-[(dimethylamino)methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-benzofuran-2-carboxamide
CID 95932852
3-[(dimethylamino)methyl]-N-(2-hydroxy-2-thiophen-3-ylethyl)-1-benzofuran-2-carboxamide
CID 71990827
3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride
CID 120948162
3-[(dimethylamino)methyl]-N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 71991550
[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
CID 157314859

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide (CID 86600353) is N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide is CN(C)Cc1c(C(=O)NCCOc2ccc(O)cc2C(N)=O)oc2ccccc12.
What is the InChIKey of N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is VPBOCHFZXIZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-24(2)12-16-14-5-3-4-6-18(14)29-19(16)21(27)23-9-10-28-17-8-7-13(25)11-15(17)20(22)26/h3-8,11,25H,9-10,12H2,1-2H3,(H2,22,26)(H,23,27).
What are the key properties of N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide?
N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86600353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).