CID 70326426

C19H23BN3O2 — CID 70326426

IUPAC—
SMILESCOc1ccc(Nc2nc3ccccc3n2CCCCC[B]O)cc1
InChIInChI=1S/C19H23BN3O2/c1-25-16-11-9-15(10-12-16)21-19-22-17-7-3-4-8-18(17)23(19)14-6-2-5-13-20-24/h3-4,7-12,24H,2,5-6,13-14H2,1H3,(H,21,22)
InChIKeyPXMGMEHNCCVHKL-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.99
Rot. Bonds9

About CID 70326426

CID 70326426 (PubChem CID 70326426) has the molecular formula C19H23BN3O2 and a molecular weight of 336.22 g/mol.

Molecular Properties

Compound NameCID 70326426
PubChem CID70326426
Molecular FormulaC19H23BN3O2
Molecular Weight336.22 g/mol
Exact Mass336.19
IUPAC Name—
SMILESCOc1ccc(Nc2nc3ccccc3n2CCCCC[B]O)cc1
InChIInChI=1S/C19H23BN3O2/c1-25-16-11-9-15(10-12-16)21-19-22-17-7-3-4-8-18(17)23(19)14-6-2-5-13-20-24/h3-4,7-12,24H,2,5-6,13-14H2,1H3,(H,21,22)
InChIKeyPXMGMEHNCCVHKL-UHFFFAOYSA-N
XLogP3.99
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-ethoxyphenyl)-1-pentylbenzimidazol-2-amine
CID 4697797
4-N,4-N-diethyl-1-N-(1-pentylbenzimidazol-2-yl)benzene-1,4-diamine
CID 4697855
1-(2-phenoxyethyl)-N-phenylbenzimidazol-2-amine
CID 751751
1-(4-methoxyphenyl)-3-(1-methylbenzimidazol-2-yl)urea
CID 35280532
1-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzimidazol-2-amine
CID 82359465
2-(2-anilinobenzimidazol-1-yl)ethanethiol
CID 135270626
1-(4-methoxyphenyl)-3-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]urea
CID 39735359
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-undecylbenzimidazole
CID 6266974
2-[2-(4-methoxyphenyl)ethenyl]-1-nonylbenzimidazole
CID 5088588
6-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]hexan-1-ol
CID 177375660
(1-pentylbenzimidazol-2-yl)hydrazine
CID 4136867
2-(2-anilinobenzimidazol-1-yl)acetic acid
CID 15944452

Frequently Asked Questions

What is the IUPAC name of CID 70326426?
The IUPAC name of CID 70326426 (CID 70326426) is not available.
What is the SMILES notation for CID 70326426?
The canonical SMILES for CID 70326426 is COc1ccc(Nc2nc3ccccc3n2CCCCC[B]O)cc1.
What is the InChIKey of CID 70326426?
The InChIKey is PXMGMEHNCCVHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN3O2/c1-25-16-11-9-15(10-12-16)21-19-22-17-7-3-4-8-18(17)23(19)14-6-2-5-13-20-24/h3-4,7-12,24H,2,5-6,13-14H2,1H3,(H,21,22).
What are the key properties of CID 70326426?
CID 70326426 has a molecular weight of 336.22 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70326426 is sourced from PubChem (CID 70326426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).