CID 59280146

C18H25BClN3O3 — CID 59280146

IUPAC—
SMILES[B]CC(=O)CCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIInChI=1S/C18H25BClN3O3/c1-26-17-9-16(21)15(20)8-14(17)18(25)22-11-12-2-5-23(6-3-12)7-4-13(24)10-19/h8-9,12H,2-7,10-11,21H2,1H3,(H,22,25)
InChIKeyQPELFRXGFIUHRQ-UHFFFAOYSA-N
MW377.68 g/mol
LogP1.92
Rot. Bonds8

About CID 59280146

CID 59280146 (PubChem CID 59280146) has the molecular formula C18H25BClN3O3 and a molecular weight of 377.68 g/mol.

Molecular Properties

Compound NameCID 59280146
PubChem CID59280146
Molecular FormulaC18H25BClN3O3
Molecular Weight377.68 g/mol
Exact Mass377.17
IUPAC Name—
SMILES[B]CC(=O)CCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIInChI=1S/C18H25BClN3O3/c1-26-17-9-16(21)15(20)8-14(17)18(25)22-11-12-2-5-23(6-3-12)7-4-13(24)10-19/h8-9,12H,2-7,10-11,21H2,1H3,(H,22,25)
InChIKeyQPELFRXGFIUHRQ-UHFFFAOYSA-N
XLogP1.92
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.68
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of CID 59280146?
The IUPAC name of CID 59280146 (CID 59280146) is not available.
What is the SMILES notation for CID 59280146?
The canonical SMILES for CID 59280146 is [B]CC(=O)CCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)CC1.
What is the InChIKey of CID 59280146?
The InChIKey is QPELFRXGFIUHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BClN3O3/c1-26-17-9-16(21)15(20)8-14(17)18(25)22-11-12-2-5-23(6-3-12)7-4-13(24)10-19/h8-9,12H,2-7,10-11,21H2,1H3,(H,22,25).
What are the key properties of CID 59280146?
CID 59280146 has a molecular weight of 377.68 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59280146 is sourced from PubChem (CID 59280146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).