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

C18H26BClN2O3 — CID 176731232

IUPAC[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCN1
InChIInChI=1S/C18H26BClN2O3/c1-12-11-22(9-8-21-12)16(23)14-7-6-13(10-15(14)20)19-24-17(2,3)18(4,5)25-19/h6-7,10,12,21H,8-9,11H2,1-5H3/t12-/m0/s1
InChIKeyDKIVXWRQGZZEDU-LBPRGKRZSA-N
MW364.68 g/mol
LogP2.07
Rot. Bonds2

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

[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 176731232) has the molecular formula C18H26BClN2O3 and a molecular weight of 364.68 g/mol. Its IUPAC name is [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID176731232
Molecular FormulaC18H26BClN2O3
Molecular Weight364.68 g/mol
Exact Mass364.17
IUPAC Name[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCN1
InChIInChI=1S/C18H26BClN2O3/c1-12-11-22(9-8-21-12)16(23)14-7-6-13(10-15(14)20)19-24-17(2,3)18(4,5)25-19/h6-7,10,12,21H,8-9,11H2,1-5H3/t12-/m0/s1
InChIKeyDKIVXWRQGZZEDU-LBPRGKRZSA-N
XLogP2.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.68
LogP ≤ 52.07
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

[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731138
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone
CID 176731186
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 170991950
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731369
[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
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 167740168
(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611420
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 176731232) is [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCN1.
What is the InChIKey of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is DKIVXWRQGZZEDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26BClN2O3/c1-12-11-22(9-8-21-12)16(23)14-7-6-13(10-15(14)20)19-24-17(2,3)18(4,5)25-19/h6-7,10,12,21H,8-9,11H2,1-5H3/t12-/m0/s1.
What are the key properties of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone?
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 364.68 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 176731232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).