1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

C25H35BN2O3 — CID 155777364

IUPAC1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(OCc2ccccc2)c1N1CCN(C)CC1
InChIInChI=1S/C25H35BN2O3/c1-19-16-21(26-30-24(2,3)25(4,5)31-26)17-22(29-18-20-10-8-7-9-11-20)23(19)28-14-12-27(6)13-15-28/h7-11,16-17H,12-15,18H2,1-6H3
InChIKeySBJWZLQAXFFZGH-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.63
Rot. Bonds5

About 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 155777364) has the molecular formula C25H35BN2O3 and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
PubChem CID155777364
Molecular FormulaC25H35BN2O3
Molecular Weight422.38 g/mol
Exact Mass422.27
IUPAC Name1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(OCc2ccccc2)c1N1CCN(C)CC1
InChIInChI=1S/C25H35BN2O3/c1-19-16-21(26-30-24(2,3)25(4,5)31-26)17-22(29-18-20-10-8-7-9-11-20)23(19)28-14-12-27(6)13-15-28/h7-11,16-17H,12-15,18H2,1-6H3
InChIKeySBJWZLQAXFFZGH-UHFFFAOYSA-N
XLogP3.63
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-methyl-6-phenylmethoxyphenyl)-4-methylpiperazine
CID 150465716
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433
1-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123913213
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176548481
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 113249372

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The IUPAC name of 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 155777364) is 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(OCc2ccccc2)c1N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The InChIKey is SBJWZLQAXFFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN2O3/c1-19-16-21(26-30-24(2,3)25(4,5)31-26)17-22(29-18-20-10-8-7-9-11-20)23(19)28-14-12-27(6)13-15-28/h7-11,16-17H,12-15,18H2,1-6H3.
What are the key properties of 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 422.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 155777364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).