CID 87529110

C18H20BN2O6 — CID 87529110

IUPAC—
SMILESCON(C)C(=O)c1cccc(O[B]Oc2cccc(C(=O)N(C)OC)c2)c1
InChIInChI=1S/C18H20BN2O6/c1-20(24-3)17(22)13-7-5-9-15(11-13)26-19-27-16-10-6-8-14(12-16)18(23)21(2)25-4/h5-12H,1-4H3
InChIKeyBCDXIKBYTIPLMC-UHFFFAOYSA-N
MW371.18 g/mol
LogP1.95
Rot. Bonds8

About CID 87529110

CID 87529110 (PubChem CID 87529110) has the molecular formula C18H20BN2O6 and a molecular weight of 371.18 g/mol.

Molecular Properties

Compound NameCID 87529110
PubChem CID87529110
Molecular FormulaC18H20BN2O6
Molecular Weight371.18 g/mol
Exact Mass371.14
IUPAC Name—
SMILESCON(C)C(=O)c1cccc(O[B]Oc2cccc(C(=O)N(C)OC)c2)c1
InChIInChI=1S/C18H20BN2O6/c1-20(24-3)17(22)13-7-5-9-15(11-13)26-19-27-16-10-6-8-14(12-16)18(23)21(2)25-4/h5-12H,1-4H3
InChIKeyBCDXIKBYTIPLMC-UHFFFAOYSA-N
XLogP1.95
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-N-methoxy-N-methylbenzamide
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N-methoxy-N-methyl-3-(trifluoromethylsulfanyl)benzamide
CID 58962540
N-methoxy-N,3,4-trimethylbenzamide
CID 14973055
N,N-dihydroxy-3-methoxybenzamide
CID 91426750
N-methoxy-N-methyl-3-(1H-pyrazol-5-yl)benzamide
CID 87067779
N-ethyl-3-methoxy-N-methylbenzamide
CID 15816607
(2Z)-N-methoxy-2-methoxyimino-2-(3-methoxyphenyl)-N-methylacetamide
CID 135073789
N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide
CID 86086315
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
N-methoxy-N,1-dimethyl-2-oxopyridine-4-carboxamide
CID 60731291

Frequently Asked Questions

What is the IUPAC name of CID 87529110?
The IUPAC name of CID 87529110 (CID 87529110) is not available.
What is the SMILES notation for CID 87529110?
The canonical SMILES for CID 87529110 is CON(C)C(=O)c1cccc(O[B]Oc2cccc(C(=O)N(C)OC)c2)c1.
What is the InChIKey of CID 87529110?
The InChIKey is BCDXIKBYTIPLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN2O6/c1-20(24-3)17(22)13-7-5-9-15(11-13)26-19-27-16-10-6-8-14(12-16)18(23)21(2)25-4/h5-12H,1-4H3.
What are the key properties of CID 87529110?
CID 87529110 has a molecular weight of 371.18 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87529110 is sourced from PubChem (CID 87529110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).