CID 89133180

C19H20BN3O — CID 89133180

IUPAC—
SMILES[B]c1ccc(CCN(C)C(=O)Nc2cccc(C#N)c2)c(CC)c1
InChIInChI=1S/C19H20BN3O/c1-3-15-12-17(20)8-7-16(15)9-10-23(2)19(24)22-18-6-4-5-14(11-18)13-21/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,24)
InChIKeySSQMQXUGQTUBLS-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.62
Rot. Bonds5

About CID 89133180

CID 89133180 (PubChem CID 89133180) has the molecular formula C19H20BN3O and a molecular weight of 317.20 g/mol.

Molecular Properties

Compound NameCID 89133180
PubChem CID89133180
Molecular FormulaC19H20BN3O
Molecular Weight317.20 g/mol
Exact Mass317.17
IUPAC Name—
SMILES[B]c1ccc(CCN(C)C(=O)Nc2cccc(C#N)c2)c(CC)c1
InChIInChI=1S/C19H20BN3O/c1-3-15-12-17(20)8-7-16(15)9-10-23(2)19(24)22-18-6-4-5-14(11-18)13-21/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,24)
InChIKeySSQMQXUGQTUBLS-UHFFFAOYSA-N
XLogP2.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.62
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 89133136
CID 89133136
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 72861936
N-(3-cyanophenyl)-N'-(2,6-diethylphenyl)-2,2-dimethylpropanediamide
CID 108968587
N-(3-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271245
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
2-[butyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 42911942
1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea
CID 63233699
ethyl 2-[(3-cyanophenyl)carbamoyl-propylamino]acetate
CID 61008516
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-ethylbutanamide
CID 113001916

Frequently Asked Questions

What is the IUPAC name of CID 89133180?
The IUPAC name of CID 89133180 (CID 89133180) is not available.
What is the SMILES notation for CID 89133180?
The canonical SMILES for CID 89133180 is [B]c1ccc(CCN(C)C(=O)Nc2cccc(C#N)c2)c(CC)c1.
What is the InChIKey of CID 89133180?
The InChIKey is SSQMQXUGQTUBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BN3O/c1-3-15-12-17(20)8-7-16(15)9-10-23(2)19(24)22-18-6-4-5-14(11-18)13-21/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,24).
What are the key properties of CID 89133180?
CID 89133180 has a molecular weight of 317.20 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89133180 is sourced from PubChem (CID 89133180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).