1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

C22H26BClN2O3 — CID 159196381

IUPAC1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCN1CCN(c2ccc(C(=O)Cc3ccc4c(c3)B(O)OC4(C)C)c(Cl)c2)CC1
InChIInChI=1S/C22H26BClN2O3/c1-22(2)18-7-4-15(12-19(18)23(28)29-22)13-21(27)17-6-5-16(14-20(17)24)26-10-8-25(3)9-11-26/h4-7,12,14,28H,8-11,13H2,1-3H3
InChIKeyKOSFZIABGFHPAE-UHFFFAOYSA-N
MW412.73 g/mol
LogP2.47
Rot. Bonds4

About 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 159196381) has the molecular formula C22H26BClN2O3 and a molecular weight of 412.73 g/mol. Its IUPAC name is 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
PubChem CID159196381
Molecular FormulaC22H26BClN2O3
Molecular Weight412.73 g/mol
Exact Mass412.17
IUPAC Name1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCN1CCN(c2ccc(C(=O)Cc3ccc4c(c3)B(O)OC4(C)C)c(Cl)c2)CC1
InChIInChI=1S/C22H26BClN2O3/c1-22(2)18-7-4-15(12-19(18)23(28)29-22)13-21(27)17-6-5-16(14-20(17)24)26-10-8-25(3)9-11-26/h4-7,12,14,28H,8-11,13H2,1-3H3
InChIKeyKOSFZIABGFHPAE-UHFFFAOYSA-N
XLogP2.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.73
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
CID 58373076
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2H-1-benzoborol-6-yl)ethanone
CID 158982385
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 62945829
sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride
CID 159338595
(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 91800553
1-(3-ethyl-4-methylphenyl)-4-methylpiperazine
CID 142939329
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 17484787
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (CID 159196381) is 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is CN1CCN(c2ccc(C(=O)Cc3ccc4c(c3)B(O)OC4(C)C)c(Cl)c2)CC1.
What is the InChIKey of 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is KOSFZIABGFHPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BClN2O3/c1-22(2)18-7-4-15(12-19(18)23(28)29-22)13-21(27)17-6-5-16(14-20(17)24)26-10-8-25(3)9-11-26/h4-7,12,14,28H,8-11,13H2,1-3H3.
What are the key properties of 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 412.73 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 159196381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).