CID 87816669

C21H22AsClN3O — CID 87816669

IUPAC—
SMILESCn1ccc2c([As]c3cccc(Cl)c3)ncc(C(=O)NC3CCCCC3)c21
InChIInChI=1S/C21H22AsClN3O/c1-26-11-10-17-19(26)18(21(27)25-16-8-3-2-4-9-16)13-24-20(17)22-14-6-5-7-15(23)12-14/h5-7,10-13,16H,2-4,8-9H2,1H3,(H,25,27)
InChIKeyDFJNOQJAFZYMJU-UHFFFAOYSA-N
MW442.80 g/mol
LogP2.94
Rot. Bonds4

About CID 87816669

CID 87816669 (PubChem CID 87816669) has the molecular formula C21H22AsClN3O and a molecular weight of 442.80 g/mol.

Molecular Properties

Compound NameCID 87816669
PubChem CID87816669
Molecular FormulaC21H22AsClN3O
Molecular Weight442.80 g/mol
Exact Mass442.07
IUPAC Name—
SMILESCn1ccc2c([As]c3cccc(Cl)c3)ncc(C(=O)NC3CCCCC3)c21
InChIInChI=1S/C21H22AsClN3O/c1-26-11-10-17-19(26)18(21(27)25-16-8-3-2-4-9-16)13-24-20(17)22-14-6-5-7-15(23)12-14/h5-7,10-13,16H,2-4,8-9H2,1H3,(H,25,27)
InChIKeyDFJNOQJAFZYMJU-UHFFFAOYSA-N
XLogP2.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-cyclohexylpropanamide
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4,5-dichloro-1-N,2-N-dicyclohexylbenzene-1,2-dicarboxamide
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CID 46811464

Frequently Asked Questions

What is the IUPAC name of CID 87816669?
The IUPAC name of CID 87816669 (CID 87816669) is not available.
What is the SMILES notation for CID 87816669?
The canonical SMILES for CID 87816669 is Cn1ccc2c([As]c3cccc(Cl)c3)ncc(C(=O)NC3CCCCC3)c21.
What is the InChIKey of CID 87816669?
The InChIKey is DFJNOQJAFZYMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22AsClN3O/c1-26-11-10-17-19(26)18(21(27)25-16-8-3-2-4-9-16)13-24-20(17)22-14-6-5-7-15(23)12-14/h5-7,10-13,16H,2-4,8-9H2,1H3,(H,25,27).
What are the key properties of CID 87816669?
CID 87816669 has a molecular weight of 442.80 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87816669 is sourced from PubChem (CID 87816669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).