2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone

C18H19ClN2O2 — CID 91911954

IUPAC2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone
SMILESCN1CCCN(C(=O)COc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H19ClN2O2/c1-20-11-4-12-21(17-6-3-2-5-16(17)20)18(22)13-23-15-9-7-14(19)8-10-15/h2-3,5-10H,4,11-13H2,1H3
InChIKeyIFXPMWKIYKAYCP-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.59
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone

2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone (PubChem CID 91911954) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone
PubChem CID91911954
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Name2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone
SMILESCN1CCCN(C(=O)COc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H19ClN2O2/c1-20-11-4-12-21(17-6-3-2-5-16(17)20)18(22)13-23-15-9-7-14(19)8-10-15/h2-3,5-10H,4,11-13H2,1H3
InChIKeyIFXPMWKIYKAYCP-UHFFFAOYSA-N
XLogP3.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone (CID 91911954) is 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone is CN1CCCN(C(=O)COc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone?
The InChIKey is IFXPMWKIYKAYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-20-11-4-12-21(17-6-3-2-5-16(17)20)18(22)13-23-15-9-7-14(19)8-10-15/h2-3,5-10H,4,11-13H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone?
2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone has a molecular weight of 330.82 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 91911954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).