1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine

C18H18Cl2N2 — CID 20533054

IUPAC1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESClCCN1c2ccccc2C(c2ccccc2)=NCC1CCl
InChIInChI=1S/C18H18Cl2N2/c19-10-11-22-15(12-20)13-21-18(14-6-2-1-3-7-14)16-8-4-5-9-17(16)22/h1-9,15H,10-13H2
InChIKeyKUEHLWULHYJMNT-UHFFFAOYSA-N
MW333.26 g/mol
LogP4.19
Rot. Bonds4

About 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine

1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 20533054) has the molecular formula C18H18Cl2N2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID20533054
Molecular FormulaC18H18Cl2N2
Molecular Weight333.26 g/mol
Exact Mass332.08
IUPAC Name1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESClCCN1c2ccccc2C(c2ccccc2)=NCC1CCl
InChIInChI=1S/C18H18Cl2N2/c19-10-11-22-15(12-20)13-21-18(14-6-2-1-3-7-14)16-8-4-5-9-17(16)22/h1-9,15H,10-13H2
InChIKeyKUEHLWULHYJMNT-UHFFFAOYSA-N
XLogP4.19
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine (CID 20533054) is 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine is ClCCN1c2ccccc2C(c2ccccc2)=NCC1CCl.
What is the InChIKey of 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is KUEHLWULHYJMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2/c19-10-11-22-15(12-20)13-21-18(14-6-2-1-3-7-14)16-8-4-5-9-17(16)22/h1-9,15H,10-13H2.
What are the key properties of 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 333.26 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 20533054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).