1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone

C12H16I2NO2- — CID 156719620

IUPAC1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCNC[I-]I)cc1
InChIInChI=1S/C12H16I2NO2/c1-10(16)11-3-5-12(6-4-11)17-8-2-7-15-9-14-13/h3-6,15H,2,7-9H2,1H3/q-1
InChIKeyVLBUGCKWDCBMFG-UHFFFAOYSA-N
MW460.07 g/mol
LogP-0.36
Rot. Bonds8

About 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone

1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone (PubChem CID 156719620) has the molecular formula C12H16I2NO2- and a molecular weight of 460.07 g/mol. Its IUPAC name is 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone
PubChem CID156719620
Molecular FormulaC12H16I2NO2-
Molecular Weight460.07 g/mol
Exact Mass459.93
IUPAC Name1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCNC[I-]I)cc1
InChIInChI=1S/C12H16I2NO2/c1-10(16)11-3-5-12(6-4-11)17-8-2-7-15-9-14-13/h3-6,15H,2,7-9H2,1H3/q-1
InChIKeyVLBUGCKWDCBMFG-UHFFFAOYSA-N
XLogP-0.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.07
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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1-[4-[2-(4-chlorophenoxy)ethylamino]phenyl]ethanone
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1-[4-[2-[(4-acetylphenoxy)methoxy]ethoxy]phenyl]ethanone
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1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
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4-[2-(butylamino)ethoxy]benzoic acid
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4-(4-acetylphenoxy)-N-(3-aminopropyl)butanamide
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2-(4-acetylphenoxy)ethylboronic acid
CID 130141835
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CID 59457885
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone (CID 156719620) is 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCNC[I-]I)cc1.
What is the InChIKey of 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone?
The InChIKey is VLBUGCKWDCBMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16I2NO2/c1-10(16)11-3-5-12(6-4-11)17-8-2-7-15-9-14-13/h3-6,15H,2,7-9H2,1H3/q-1.
What are the key properties of 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone?
1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone has a molecular weight of 460.07 g/mol, XLogP of -0.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(iodoiodanuidylmethylamino)propoxy]phenyl]ethanone is sourced from PubChem (CID 156719620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).