3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride

C13H16ClIN2O — CID 23073542

IUPAC3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride
SMILESCN1CCN(Cc2ccc(C(=O)Cl)cc2I)CC1
InChIInChI=1S/C13H16ClIN2O/c1-16-4-6-17(7-5-16)9-11-3-2-10(13(14)18)8-12(11)15/h2-3,8H,4-7,9H2,1H3
InChIKeyQCXKXJRFZXONHI-UHFFFAOYSA-N
MW378.64 g/mol
LogP2.42
Rot. Bonds3

About 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride

3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride (PubChem CID 23073542) has the molecular formula C13H16ClIN2O and a molecular weight of 378.64 g/mol. Its IUPAC name is 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride.

Molecular Properties

Compound Name3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride
PubChem CID23073542
Molecular FormulaC13H16ClIN2O
Molecular Weight378.64 g/mol
Exact Mass378.00
IUPAC Name3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride
SMILESCN1CCN(Cc2ccc(C(=O)Cl)cc2I)CC1
InChIInChI=1S/C13H16ClIN2O/c1-16-4-6-17(7-5-16)9-11-3-2-10(13(14)18)8-12(11)15/h2-3,8H,4-7,9H2,1H3
InChIKeyQCXKXJRFZXONHI-UHFFFAOYSA-N
XLogP2.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
CID 23073503
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129061283
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 174470686
3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride
CID 23073586
3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 59835509
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
3-amino-N-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 82167851
2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone
CID 158635751
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride?
The IUPAC name of 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride (CID 23073542) is 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride.
What is the SMILES notation for 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride?
The canonical SMILES for 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride is CN1CCN(Cc2ccc(C(=O)Cl)cc2I)CC1.
What is the InChIKey of 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride?
The InChIKey is QCXKXJRFZXONHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O/c1-16-4-6-17(7-5-16)9-11-3-2-10(13(14)18)8-12(11)15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride?
3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride has a molecular weight of 378.64 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride is sourced from PubChem (CID 23073542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).