(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C13H15Cl2IN2O2 — CID 43391607

IUPAC(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1I)N1CCN(CCO)CC1
InChIInChI=1S/C13H15Cl2IN2O2/c14-9-7-10(12(16)11(15)8-9)13(20)18-3-1-17(2-4-18)5-6-19/h7-8,19H,1-6H2
InChIKeyGROVNMAKHYIGEC-UHFFFAOYSA-N
MW429.09 g/mol
LogP2.35
Rot. Bonds3

About (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 43391607) has the molecular formula C13H15Cl2IN2O2 and a molecular weight of 429.09 g/mol. Its IUPAC name is (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID43391607
Molecular FormulaC13H15Cl2IN2O2
Molecular Weight429.09 g/mol
Exact Mass427.96
IUPAC Name(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1I)N1CCN(CCO)CC1
InChIInChI=1S/C13H15Cl2IN2O2/c14-9-7-10(12(16)11(15)8-9)13(20)18-3-1-17(2-4-18)5-6-19/h7-8,19H,1-6H2
InChIKeyGROVNMAKHYIGEC-UHFFFAOYSA-N
XLogP2.35
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.09
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308214
(2-chloro-5-hydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 106501434
(2,4-dichloro-5-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393315
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64604803
(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43391591
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43390857
1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146347
(3-amino-4,5-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093236
(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784634

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 43391607) is (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1cc(Cl)cc(Cl)c1I)N1CCN(CCO)CC1.
What is the InChIKey of (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is GROVNMAKHYIGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2IN2O2/c14-9-7-10(12(16)11(15)8-9)13(20)18-3-1-17(2-4-18)5-6-19/h7-8,19H,1-6H2.
What are the key properties of (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 429.09 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43391607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).