CID 91390445

C18H21BN3O4 — CID 91390445

IUPAC—
SMILESC[B]COc1cccc(OCc2ccccc2/C(=N\OC)C(=O)NC)n1
InChIInChI=1S/C18H21BN3O4/c1-19-12-26-16-10-6-9-15(21-16)25-11-13-7-4-5-8-14(13)17(22-24-3)18(23)20-2/h4-10H,11-12H2,1-3H3,(H,20,23)/b22-17+
InChIKeyBZCJWJKGPHAZJC-OQKWZONESA-N
MW354.20 g/mol
LogP1.85
Rot. Bonds9

About CID 91390445

CID 91390445 (PubChem CID 91390445) has the molecular formula C18H21BN3O4 and a molecular weight of 354.20 g/mol.

Molecular Properties

Compound NameCID 91390445
PubChem CID91390445
Molecular FormulaC18H21BN3O4
Molecular Weight354.20 g/mol
Exact Mass354.16
IUPAC Name—
SMILESC[B]COc1cccc(OCc2ccccc2/C(=N\OC)C(=O)NC)n1
InChIInChI=1S/C18H21BN3O4/c1-19-12-26-16-10-6-9-15(21-16)25-11-13-7-4-5-8-14(13)17(22-24-3)18(23)20-2/h4-10H,11-12H2,1-3H3,(H,20,23)/b22-17+
InChIKeyBZCJWJKGPHAZJC-OQKWZONESA-N
XLogP1.85
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoropyridine;(2E)-2-[2-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide;(2E)-2-[2-(hydroxymethyl)phenyl]-2-methoxyimino-N-methylacetamide
CID 172950599
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
2-[2-(1,3-benzoxazol-2-yloxymethyl)phenyl]-2-methoxyimino-N-methylacetamide
CID 54271565
2-[2-[(2-chloro-3-pyridinyl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54236155
(2E)-2-methoxyimino-N-methyl-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22847652
(2Z)-2-methoxyimino-N-methyl-2-[2-[(4-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22419100
(2E)-2-[2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59898777
(2E)-2-methoxyimino-N-methyl-2-[2-[(4-prop-2-ynoxyphenoxy)methyl]phenyl]acetamide
CID 22419093
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
2-[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54211615

Frequently Asked Questions

What is the IUPAC name of CID 91390445?
The IUPAC name of CID 91390445 (CID 91390445) is not available.
What is the SMILES notation for CID 91390445?
The canonical SMILES for CID 91390445 is C[B]COc1cccc(OCc2ccccc2/C(=N\OC)C(=O)NC)n1.
What is the InChIKey of CID 91390445?
The InChIKey is BZCJWJKGPHAZJC-OQKWZONESA-N. The full InChI is InChI=1S/C18H21BN3O4/c1-19-12-26-16-10-6-9-15(21-16)25-11-13-7-4-5-8-14(13)17(22-24-3)18(23)20-2/h4-10H,11-12H2,1-3H3,(H,20,23)/b22-17+.
What are the key properties of CID 91390445?
CID 91390445 has a molecular weight of 354.20 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91390445 is sourced from PubChem (CID 91390445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).