N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid

C22H29BN2O2 — CID 59079910

IUPACN-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid
SMILES[H]/N=C(\C)c1ccc(COc2ccc3c(c2)CCC(N(CC)B(C)O)C3)cc1
InChIInChI=1S/C22H29BN2O2/c1-4-25(23(3)26)21-11-9-20-14-22(12-10-19(20)13-21)27-15-17-5-7-18(8-6-17)16(2)24/h5-8,10,12,14,21,24,26H,4,9,11,13,15H2,1-3H3/b24-16+
InChIKeyZORFXTAYHMVOMN-LFVJCYFKSA-N
MW364.30 g/mol
LogP3.94
Rot. Bonds7

About N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid

N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid (PubChem CID 59079910) has the molecular formula C22H29BN2O2 and a molecular weight of 364.30 g/mol. Its IUPAC name is N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid.

Molecular Properties

Compound NameN-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid
PubChem CID59079910
Molecular FormulaC22H29BN2O2
Molecular Weight364.30 g/mol
Exact Mass364.23
IUPAC NameN-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid
SMILES[H]/N=C(\C)c1ccc(COc2ccc3c(c2)CCC(N(CC)B(C)O)C3)cc1
InChIInChI=1S/C22H29BN2O2/c1-4-25(23(3)26)21-11-9-20-14-22(12-10-19(20)13-21)27-15-17-5-7-18(8-6-17)16(2)24/h5-8,10,12,14,21,24,26H,4,9,11,13,15H2,1-3H3/b24-16+
InChIKeyZORFXTAYHMVOMN-LFVJCYFKSA-N
XLogP3.94
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid?
The IUPAC name of N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid (CID 59079910) is N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid.
What is the SMILES notation for N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid?
The canonical SMILES for N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid is [H]/N=C(\C)c1ccc(COc2ccc3c(c2)CCC(N(CC)B(C)O)C3)cc1.
What is the InChIKey of N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid?
The InChIKey is ZORFXTAYHMVOMN-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H29BN2O2/c1-4-25(23(3)26)21-11-9-20-14-22(12-10-19(20)13-21)27-15-17-5-7-18(8-6-17)16(2)24/h5-8,10,12,14,21,24,26H,4,9,11,13,15H2,1-3H3/b24-16+.
What are the key properties of N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid?
N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid has a molecular weight of 364.30 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid is sourced from PubChem (CID 59079910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).