2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide

C26H30BN5O3 — CID 174024856

IUPAC2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide
SMILESC/C(=N\c1ccccc1C)C(=NN)C(=O)Nc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C26H30BN5O3/c1-16-9-7-8-10-20(16)29-17(2)23(32-28)24(33)31-22-14-11-18-15-19(12-13-21(18)30-22)27-34-25(3,4)26(5,6)35-27/h7-15H,28H2,1-6H3,(H,30,31,33)/b29-17+,32-23?
InChIKeyLGEBRLPYGQVYIX-UGFKCPRMSA-N
MW471.37 g/mol
LogP3.89
Rot. Bonds5

About 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide

2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide (PubChem CID 174024856) has the molecular formula C26H30BN5O3 and a molecular weight of 471.37 g/mol. Its IUPAC name is 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide.

Molecular Properties

Compound Name2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide
PubChem CID174024856
Molecular FormulaC26H30BN5O3
Molecular Weight471.37 g/mol
Exact Mass471.24
IUPAC Name2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide
SMILESC/C(=N\c1ccccc1C)C(=NN)C(=O)Nc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C26H30BN5O3/c1-16-9-7-8-10-20(16)29-17(2)23(32-28)24(33)31-22-14-11-18-15-19(12-13-21(18)30-22)27-34-25(3,4)26(5,6)35-27/h7-15H,28H2,1-6H3,(H,30,31,33)/b29-17+,32-23?
InChIKeyLGEBRLPYGQVYIX-UGFKCPRMSA-N
XLogP3.89
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide?
The IUPAC name of 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide (CID 174024856) is 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide.
What is the SMILES notation for 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide?
The canonical SMILES for 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide is C/C(=N\c1ccccc1C)C(=NN)C(=O)Nc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1.
What is the InChIKey of 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide?
The InChIKey is LGEBRLPYGQVYIX-UGFKCPRMSA-N. The full InChI is InChI=1S/C26H30BN5O3/c1-16-9-7-8-10-20(16)29-17(2)23(32-28)24(33)31-22-14-11-18-15-19(12-13-21(18)30-22)27-34-25(3,4)26(5,6)35-27/h7-15H,28H2,1-6H3,(H,30,31,33)/b29-17+,32-23?.
What are the key properties of 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide?
2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide has a molecular weight of 471.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide is sourced from PubChem (CID 174024856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).