3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane

C22H27N3O5 — CID 159274996

IUPAC3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane
SMILESC.CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
InChIInChI=1S/C21H23N3O5.CH4/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27;/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25);1H4
InChIKeyKYEUCYAJYZYVGN-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.06
Rot. Bonds8

About 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane

3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane (PubChem CID 159274996) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane
PubChem CID159274996
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane
SMILESC.CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
InChIInChI=1S/C21H23N3O5.CH4/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27;/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25);1H4
InChIKeyKYEUCYAJYZYVGN-UHFFFAOYSA-N
XLogP3.06
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 11749858
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-2-carboxamide
CID 89213471
3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87108320
3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide
CID 167213495
3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 119432397
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
CID 87641117
[(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
N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide
CID 86600353
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 87871102
3-methyl-N-[2-(4-methylphenoxy)ethyl]-1-benzofuran-2-carboxamide
CID 9088716
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
CID 42646722
N-(2-methoxyethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 9205135

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane (CID 159274996) is 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane is C.CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane?
The InChIKey is KYEUCYAJYZYVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5.CH4/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27;/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25);1H4.
What are the key properties of 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane?
3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane has a molecular weight of 413.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane is sourced from PubChem (CID 159274996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).