CID 89133136

C18H18BN3O — CID 89133136

IUPAC—
SMILES[B]c1ccc(CCCN(C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18BN3O/c1-22(11-3-5-14-7-9-16(19)10-8-14)18(23)21-17-6-2-4-15(12-17)13-20/h2,4,6-10,12H,3,5,11H2,1H3,(H,21,23)
InChIKeyJZPUQLNEDSUODM-UHFFFAOYSA-N
MW303.17 g/mol
LogP2.45
Rot. Bonds5

About CID 89133136

CID 89133136 (PubChem CID 89133136) has the molecular formula C18H18BN3O and a molecular weight of 303.17 g/mol.

Molecular Properties

Compound NameCID 89133136
PubChem CID89133136
Molecular FormulaC18H18BN3O
Molecular Weight303.17 g/mol
Exact Mass303.15
IUPAC Name—
SMILES[B]c1ccc(CCCN(C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18BN3O/c1-22(11-3-5-14-7-9-16(19)10-8-14)18(23)21-17-6-2-4-15(12-17)13-20/h2,4,6-10,12H,3,5,11H2,1H3,(H,21,23)
InChIKeyJZPUQLNEDSUODM-UHFFFAOYSA-N
XLogP2.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 89133180
CID 89133180
3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 72861936
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
N-(3-cyanophenyl)-2-(3-phenylpropylamino)acetamide
CID 109005123
N-(3-cyanophenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109026283
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
2-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-(3-cyanophenyl)acetamide
CID 113164937
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485

Frequently Asked Questions

What is the IUPAC name of CID 89133136?
The IUPAC name of CID 89133136 (CID 89133136) is not available.
What is the SMILES notation for CID 89133136?
The canonical SMILES for CID 89133136 is [B]c1ccc(CCCN(C)C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of CID 89133136?
The InChIKey is JZPUQLNEDSUODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN3O/c1-22(11-3-5-14-7-9-16(19)10-8-14)18(23)21-17-6-2-4-15(12-17)13-20/h2,4,6-10,12H,3,5,11H2,1H3,(H,21,23).
What are the key properties of CID 89133136?
CID 89133136 has a molecular weight of 303.17 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89133136 is sourced from PubChem (CID 89133136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).