3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide

C33H36N2O4 — CID 159540495

IUPAC3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NC4CC(O)C4)c3)cc12
InChIInChI=1S/C33H36N2O4/c1-5-29(37)31-27-18-26(22-9-8-10-23(15-22)33(38)34-24-16-25(36)17-24)28(35(6-2)7-3)19-30(27)39-32(31)21-13-11-20(4)12-14-21/h8-15,18-19,24-25,36H,5-7,16-17H2,1-4H3,(H,34,38)
InChIKeySHGCROVQFXGTMP-UHFFFAOYSA-N
MW524.66 g/mol
LogP6.77
Rot. Bonds9

About 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide

3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide (PubChem CID 159540495) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide.

Molecular Properties

Compound Name3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
PubChem CID159540495
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NC4CC(O)C4)c3)cc12
InChIInChI=1S/C33H36N2O4/c1-5-29(37)31-27-18-26(22-9-8-10-23(15-22)33(38)34-24-16-25(36)17-24)28(35(6-2)7-3)19-30(27)39-32(31)21-13-11-20(4)12-14-21/h8-15,18-19,24-25,36H,5-7,16-17H2,1-4H3,(H,34,38)
InChIKeySHGCROVQFXGTMP-UHFFFAOYSA-N
XLogP6.77
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 157090274
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one
CID 159614416
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 157455206
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567
6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 122499476
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 159264814
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 149091994
N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 162256796
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
5-[3-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 134215677
N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 149019144

Frequently Asked Questions

What is the IUPAC name of 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide?
The IUPAC name of 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide (CID 159540495) is 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide.
What is the SMILES notation for 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide?
The canonical SMILES for 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NC4CC(O)C4)c3)cc12.
What is the InChIKey of 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide?
The InChIKey is SHGCROVQFXGTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-5-29(37)31-27-18-26(22-9-8-10-23(15-22)33(38)34-24-16-25(36)17-24)28(35(6-2)7-3)19-30(27)39-32(31)21-13-11-20(4)12-14-21/h8-15,18-19,24-25,36H,5-7,16-17H2,1-4H3,(H,34,38).
What are the key properties of 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide?
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide has a molecular weight of 524.66 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide is sourced from PubChem (CID 159540495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).