N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide

C26H31N3O6 — CID 87108915

IUPACN-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
SMILESCCCC(NC(=O)c1cc2cc(OCCN3CCCC3)ccc2o1)Oc1ccc(C(=O)NO)cc1
InChIInChI=1S/C26H31N3O6/c1-2-5-24(34-20-8-6-18(7-9-20)25(30)28-32)27-26(31)23-17-19-16-21(10-11-22(19)35-23)33-15-14-29-12-3-4-13-29/h6-11,16-17,24,32H,2-5,12-15H2,1H3,(H,27,31)(H,28,30)
InChIKeyLIZSPYYFJSVHQJ-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.96
Rot. Bonds11

About N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide

N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide (PubChem CID 87108915) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
PubChem CID87108915
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC NameN-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
SMILESCCCC(NC(=O)c1cc2cc(OCCN3CCCC3)ccc2o1)Oc1ccc(C(=O)NO)cc1
InChIInChI=1S/C26H31N3O6/c1-2-5-24(34-20-8-6-18(7-9-20)25(30)28-32)27-26(31)23-17-19-16-21(10-11-22(19)35-23)33-15-14-29-12-3-4-13-29/h6-11,16-17,24,32H,2-5,12-15H2,1H3,(H,27,31)(H,28,30)
InChIKeyLIZSPYYFJSVHQJ-UHFFFAOYSA-N
XLogP3.96
TPSA113.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-[3-[4-(hydroxycarbamoyl)phenyl]prop-2-ynyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
CID 11669849
N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 68733651
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
1-[5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]ethanone
CID 90083469
ethyl 5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxylate
CID 18668888
N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 90894732
N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 59045828
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
N-[1-[4-(hydroxycarbamoyl)phenyl]butyl]-1-benzofuran-2-carboxamide
CID 76779904
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane
CID 159107919
N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
CID 87108504
4-[2-(4-methylazepan-1-yl)ethoxy]benzohydrazide
CID 63625792

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide (CID 87108915) is N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide is CCCC(NC(=O)c1cc2cc(OCCN3CCCC3)ccc2o1)Oc1ccc(C(=O)NO)cc1.
What is the InChIKey of N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?
The InChIKey is LIZSPYYFJSVHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-2-5-24(34-20-8-6-18(7-9-20)25(30)28-32)27-26(31)23-17-19-16-21(10-11-22(19)35-23)33-15-14-29-12-3-4-13-29/h6-11,16-17,24,32H,2-5,12-15H2,1H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?
N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87108915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).