2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride

C13H17ClN2O2 — CID 142792187

IUPAC2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
SMILESCOc1cc(N2CCN(C)CC2)ccc1C(=O)Cl
InChIInChI=1S/C13H17ClN2O2/c1-15-5-7-16(8-6-15)10-3-4-11(13(14)17)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyLENJPVWWSBHAEU-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.83
Rot. Bonds3

About 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride

2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride (PubChem CID 142792187) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride.

Molecular Properties

Compound Name2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
PubChem CID142792187
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
SMILESCOc1cc(N2CCN(C)CC2)ccc1C(=O)Cl
InChIInChI=1S/C13H17ClN2O2/c1-15-5-7-16(8-6-15)10-3-4-11(13(14)17)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyLENJPVWWSBHAEU-UHFFFAOYSA-N
XLogP1.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid
CID 124926588
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
(Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal
CID 174250399
fluoro 4-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-methoxybenzoate
CID 177332943
2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 139271240
(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 130414754

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride?
The IUPAC name of 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride (CID 142792187) is 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride.
What is the SMILES notation for 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride?
The canonical SMILES for 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride is COc1cc(N2CCN(C)CC2)ccc1C(=O)Cl.
What is the InChIKey of 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride?
The InChIKey is LENJPVWWSBHAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-15-5-7-16(8-6-15)10-3-4-11(13(14)17)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride?
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride has a molecular weight of 268.74 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride is sourced from PubChem (CID 142792187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).