(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone

C25H29I2NO3 — CID 2157

💊View drug profile → amiodarone
IUPAC(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIInChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKeyIYIKLHRQXLHMJQ-UHFFFAOYSA-N
MW645.32 g/mol
LogP6.94
Rot. Bonds11

About (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone (PubChem CID 2157) has the molecular formula C25H29I2NO3 and a molecular weight of 645.32 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone
PubChem CID2157
Molecular FormulaC25H29I2NO3
Molecular Weight645.32 g/mol
Exact Mass645.02
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIInChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKeyIYIKLHRQXLHMJQ-UHFFFAOYSA-N
XLogP6.94
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.32
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benziodarone
CID 6237
Amiodarone Hydrochloride
CID 441325
Desethylamiodarone
CID 104774
(2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone
CID 74769
(2-Butylbenzofuran-3-yl) (4-hydroxyphenyl) ketone
CID 96670
Di-N-desethylamiodarone
CID 125134
(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3-iodophenyl)methanone
CID 559482
Deiodoamiodarone
CID 559497
Budiodarone
CID 9833332
(2-Butylbenzofuran-3-yl)(4-hydroxy-3-iodophenyl)methanone
CID 13455774
(2-Butyl-3-benzofuranyl)(4-(2-(ethylamino)ethoxy)-3-iodophenyl)methanone
CID 13455777
Oxetorone
CID 36846

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone (CID 2157) is (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone?
The InChIKey is IYIKLHRQXLHMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone has a molecular weight of 645.32 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone is sourced from PubChem (CID 2157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).