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

C35H38N4O3 — CID 157455206

IUPAC3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NCCCn4ccnc4)c3)cc12
InChIInChI=1S/C35H38N4O3/c1-5-31(40)33-29-21-28(26-10-8-11-27(20-26)35(41)37-16-9-18-38-19-17-36-23-38)30(39(6-2)7-3)22-32(29)42-34(33)25-14-12-24(4)13-15-25/h8,10-15,17,19-23H,5-7,9,16,18H2,1-4H3,(H,37,41)
InChIKeyQUTSTKPRIWZOCH-UHFFFAOYSA-N
MW562.71 g/mol
LogP7.53
Rot. Bonds12

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

3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 157455206) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID157455206
Molecular FormulaC35H38N4O3
Molecular Weight562.71 g/mol
Exact Mass562.29
IUPAC Name3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NCCCn4ccnc4)c3)cc12
InChIInChI=1S/C35H38N4O3/c1-5-31(40)33-29-21-28(26-10-8-11-27(20-26)35(41)37-16-9-18-38-19-17-36-23-38)30(39(6-2)7-3)22-32(29)42-34(33)25-14-12-24(4)13-15-25/h8,10-15,17,19-23H,5-7,9,16,18H2,1-4H3,(H,37,41)
InChIKeyQUTSTKPRIWZOCH-UHFFFAOYSA-N
XLogP7.53
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 149091994
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
CID 159540495
cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 157090274
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 162256796
N-(3-imidazol-1-ylpropyl)-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
CID 57383679
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 147718573
N-(3-imidazol-1-ylpropyl)-3-(1,2,4-triazol-4-yl)benzamide
CID 77097246
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105

Frequently Asked Questions

What is the IUPAC name of 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide (CID 157455206) is 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NCCCn4ccnc4)c3)cc12.
What is the InChIKey of 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is QUTSTKPRIWZOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-5-31(40)33-29-21-28(26-10-8-11-27(20-26)35(41)37-16-9-18-38-19-17-36-23-38)30(39(6-2)7-3)22-32(29)42-34(33)25-14-12-24(4)13-15-25/h8,10-15,17,19-23H,5-7,9,16,18H2,1-4H3,(H,37,41).
What are the key properties of 3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide?
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 562.71 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 157455206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).