2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide

C18H28BN3O4 — CID 170815255

IUPAC2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide
SMILESCNCC(=Cc1ccccc1OCC(=O)NN)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H28BN3O4/c1-17(2)18(3,4)26-19(25-17)14(11-21-5)10-13-8-6-7-9-15(13)24-12-16(23)22-20/h6-10,21H,11-12,20H2,1-5H3,(H,22,23)
InChIKeyXZEBPQQUWXGPCG-UHFFFAOYSA-N
MW361.25 g/mol
LogP1.29
Rot. Bonds7

About 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide

2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide (PubChem CID 170815255) has the molecular formula C18H28BN3O4 and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide.

Molecular Properties

Compound Name2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide
PubChem CID170815255
Molecular FormulaC18H28BN3O4
Molecular Weight361.25 g/mol
Exact Mass361.22
IUPAC Name2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide
SMILESCNCC(=Cc1ccccc1OCC(=O)NN)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H28BN3O4/c1-17(2)18(3,4)26-19(25-17)14(11-21-5)10-13-8-6-7-9-15(13)24-12-16(23)22-20/h6-10,21H,11-12,20H2,1-5H3,(H,22,23)
InChIKeyXZEBPQQUWXGPCG-UHFFFAOYSA-N
XLogP1.29
TPSA94.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814793
2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814216
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814618
5-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814077
2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170810138
3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814621
3-(2-fluoro-6-methoxyphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814366
tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809329
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031
2-[2-(3-aminoprop-1-enyl)phenoxy]acetohydrazide
CID 169464346

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide?
The IUPAC name of 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide (CID 170815255) is 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide.
What is the SMILES notation for 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide?
The canonical SMILES for 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide is CNCC(=Cc1ccccc1OCC(=O)NN)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide?
The InChIKey is XZEBPQQUWXGPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN3O4/c1-17(2)18(3,4)26-19(25-17)14(11-21-5)10-13-8-6-7-9-15(13)24-12-16(23)22-20/h6-10,21H,11-12,20H2,1-5H3,(H,22,23).
What are the key properties of 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide?
2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide has a molecular weight of 361.25 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide is sourced from PubChem (CID 170815255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).