[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride

C18H27BCl2N2O3 — CID 176731369

IUPAC[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
SMILESC[C@H]1CN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)CCN1.Cl
InChIInChI=1S/C18H26BClN2O3.ClH/c1-12-11-22(9-8-21-12)16(23)13-6-7-14(15(20)10-13)19-24-17(2,3)18(4,5)25-19;/h6-7,10,12,21H,8-9,11H2,1-5H3;1H/t12-;/m0./s1
InChIKeyOMRWEJXLOVWJEU-YDALLXLXSA-N
MW401.14 g/mol
LogP2.49
Rot. Bonds2

About [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride

[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride (PubChem CID 176731369) has the molecular formula C18H27BCl2N2O3 and a molecular weight of 401.14 g/mol. Its IUPAC name is [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
PubChem CID176731369
Molecular FormulaC18H27BCl2N2O3
Molecular Weight401.14 g/mol
Exact Mass400.15
IUPAC Name[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
SMILESC[C@H]1CN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)CCN1.Cl
InChIInChI=1S/C18H26BClN2O3.ClH/c1-12-11-22(9-8-21-12)16(23)13-6-7-14(15(20)10-13)19-24-17(2,3)18(4,5)25-19;/h6-7,10,12,21H,8-9,11H2,1-5H3;1H/t12-;/m0./s1
InChIKeyOMRWEJXLOVWJEU-YDALLXLXSA-N
XLogP2.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 176731312
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731232
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731028
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 176731032
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731138
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
CID 176731327
1,3-dihydro-2-benzofuran-5-yl-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579585
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride (CID 176731369) is [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride is C[C@H]1CN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)CCN1.Cl.
What is the InChIKey of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride?
The InChIKey is OMRWEJXLOVWJEU-YDALLXLXSA-N. The full InChI is InChI=1S/C18H26BClN2O3.ClH/c1-12-11-22(9-8-21-12)16(23)13-6-7-14(15(20)10-13)19-24-17(2,3)18(4,5)25-19;/h6-7,10,12,21H,8-9,11H2,1-5H3;1H/t12-;/m0./s1.
What are the key properties of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride?
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride has a molecular weight of 401.14 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 176731369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).