CID 69248758

C20H18BN4O4 — CID 69248758

IUPAC—
SMILESN#CCCNC(=O)c1cccc(O[B]Oc2cccc(C(=O)NCCC#N)c2)c1
InChIInChI=1S/C20H18BN4O4/c22-9-3-11-24-19(26)15-5-1-7-17(13-15)28-21-29-18-8-2-6-16(14-18)20(27)25-12-4-10-23/h1-2,5-8,13-14H,3-4,11-12H2,(H,24,26)(H,25,27)
InChIKeyJCXJNQQVSKKDRO-UHFFFAOYSA-N
MW389.20 g/mol
LogP1.97
Rot. Bonds10

About CID 69248758

CID 69248758 (PubChem CID 69248758) has the molecular formula C20H18BN4O4 and a molecular weight of 389.20 g/mol.

Molecular Properties

Compound NameCID 69248758
PubChem CID69248758
Molecular FormulaC20H18BN4O4
Molecular Weight389.20 g/mol
Exact Mass389.14
IUPAC Name—
SMILESN#CCCNC(=O)c1cccc(O[B]Oc2cccc(C(=O)NCCC#N)c2)c1
InChIInChI=1S/C20H18BN4O4/c22-9-3-11-24-19(26)15-5-1-7-17(13-15)28-21-29-18-8-2-6-16(14-18)20(27)25-12-4-10-23/h1-2,5-8,13-14H,3-4,11-12H2,(H,24,26)(H,25,27)
InChIKeyJCXJNQQVSKKDRO-UHFFFAOYSA-N
XLogP1.97
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
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3-cyano-N-(4-cyanobutyl)benzamide
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3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
N-[2-[2-cyanoethyl(methyl)sulfamoyl]ethyl]-3-methoxybenzamide
CID 7617970
N-(2-cyanoethyl)-3-hydroxy-4-iodobenzamide
CID 107168316
3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
N-(2-hydroxyethyl)-3-prop-2-ynoxybenzamide
CID 154752881
3,5-dibromo-N-(2-cyanoethyl)benzamide
CID 107168327
N-(3-cyanopropyl)benzamide
CID 62666234

Frequently Asked Questions

What is the IUPAC name of CID 69248758?
The IUPAC name of CID 69248758 (CID 69248758) is not available.
What is the SMILES notation for CID 69248758?
The canonical SMILES for CID 69248758 is N#CCCNC(=O)c1cccc(O[B]Oc2cccc(C(=O)NCCC#N)c2)c1.
What is the InChIKey of CID 69248758?
The InChIKey is JCXJNQQVSKKDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN4O4/c22-9-3-11-24-19(26)15-5-1-7-17(13-15)28-21-29-18-8-2-6-16(14-18)20(27)25-12-4-10-23/h1-2,5-8,13-14H,3-4,11-12H2,(H,24,26)(H,25,27).
What are the key properties of CID 69248758?
CID 69248758 has a molecular weight of 389.20 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69248758 is sourced from PubChem (CID 69248758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).