CID 160953242

C18H28BCl2N2O — CID 160953242

IUPAC—
SMILESCC[C@H](Cc1cc(N(CCCl)CCCl)ccc1C(C)C)N[B]C=O
InChIInChI=1S/C18H28BCl2N2O/c1-4-16(22-19-13-24)11-15-12-17(5-6-18(15)14(2)3)23(9-7-20)10-8-21/h5-6,12-14,16,22H,4,7-11H2,1-3H3/t16-/m1/s1
InChIKeyPVRUHBFSTQVQET-MRXNPFEDSA-N
MW370.15 g/mol
LogP3.81
Rot. Bonds12

About CID 160953242

CID 160953242 (PubChem CID 160953242) has the molecular formula C18H28BCl2N2O and a molecular weight of 370.15 g/mol.

Molecular Properties

Compound NameCID 160953242
PubChem CID160953242
Molecular FormulaC18H28BCl2N2O
Molecular Weight370.15 g/mol
Exact Mass369.17
IUPAC Name—
SMILESCC[C@H](Cc1cc(N(CCCl)CCCl)ccc1C(C)C)N[B]C=O
InChIInChI=1S/C18H28BCl2N2O/c1-4-16(22-19-13-24)11-15-12-17(5-6-18(15)14(2)3)23(9-7-20)10-8-21/h5-6,12-14,16,22H,4,7-11H2,1-3H3/t16-/m1/s1
InChIKeyPVRUHBFSTQVQET-MRXNPFEDSA-N
XLogP3.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 160953242?
The IUPAC name of CID 160953242 (CID 160953242) is not available.
What is the SMILES notation for CID 160953242?
The canonical SMILES for CID 160953242 is CC[C@H](Cc1cc(N(CCCl)CCCl)ccc1C(C)C)N[B]C=O.
What is the InChIKey of CID 160953242?
The InChIKey is PVRUHBFSTQVQET-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28BCl2N2O/c1-4-16(22-19-13-24)11-15-12-17(5-6-18(15)14(2)3)23(9-7-20)10-8-21/h5-6,12-14,16,22H,4,7-11H2,1-3H3/t16-/m1/s1.
What are the key properties of CID 160953242?
CID 160953242 has a molecular weight of 370.15 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160953242 is sourced from PubChem (CID 160953242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).