5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

C21H24N2O4 — CID 142553673

IUPAC5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCO)cc2c1OCC2(C)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-21(15-7-4-3-5-8-15)13-27-18-16(20(26)22-2)11-14(12-17(18)21)19(25)23-9-6-10-24/h3-5,7-8,11-12,24H,6,9-10,13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyIAVBCHGOYRUYSQ-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.86
Rot. Bonds6

About 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (PubChem CID 142553673) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
PubChem CID142553673
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCO)cc2c1OCC2(C)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-21(15-7-4-3-5-8-15)13-27-18-16(20(26)22-2)11-14(12-17(18)21)19(25)23-9-6-10-24/h3-5,7-8,11-12,24H,6,9-10,13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyIAVBCHGOYRUYSQ-UHFFFAOYSA-N
XLogP1.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 155118863
5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 155100491
5-N-cyclopropyl-3-(hydroxymethyl)-7-N-methyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 138534030
methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate
CID 138534037
(3R)-3-ethyl-7-N-methyl-5-N-[2-[(2R)-morpholin-2-yl]ethyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 175728861
1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 161444420
N-(3-hydroxypropyl)-9H-fluorene-2-carboxamide
CID 78869667
7-tert-butyl-3,3-dimethyl-N-pentyl-2H-1-benzofuran-5-carboxamide
CID 10829314
4-N-(3-hydroxypropyl)-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 162476844
(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987122
4-[[4-(3-phenyl-2H-phenanthro[9,10-b][1,4]dioxin-3-yl)benzoyl]amino]butylcarbamic acid
CID 54286741
(3S)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 164609742

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (CID 142553673) is 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NCCCO)cc2c1OCC2(C)c1ccccc1.
What is the InChIKey of 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The InChIKey is IAVBCHGOYRUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(15-7-4-3-5-8-15)13-27-18-16(20(26)22-2)11-14(12-17(18)21)19(25)23-9-6-10-24/h3-5,7-8,11-12,24H,6,9-10,13H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide has a molecular weight of 368.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 142553673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).