5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C18H19ClN2O2 — CID 71671010

IUPAC5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)N(CCOc2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C18H19ClN2O2/c1-13-12-18(22)21(17-5-3-2-4-16(17)20-13)10-11-23-15-8-6-14(19)7-9-15/h2-9,13,20H,10-12H2,1H3
InChIKeyVPVOFIVBBACZNX-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.96
Rot. Bonds4

About 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 71671010) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID71671010
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Name5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)N(CCOc2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C18H19ClN2O2/c1-13-12-18(22)21(17-5-3-2-4-16(17)20-13)10-11-23-15-8-6-14(19)7-9-15/h2-9,13,20H,10-12H2,1H3
InChIKeyVPVOFIVBBACZNX-UHFFFAOYSA-N
XLogP3.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 71671010) is 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is CC1CC(=O)N(CCOc2ccc(Cl)cc2)c2ccccc2N1.
What is the InChIKey of 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is VPVOFIVBBACZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-13-12-18(22)21(17-5-3-2-4-16(17)20-13)10-11-23-15-8-6-14(19)7-9-15/h2-9,13,20H,10-12H2,1H3.
What are the key properties of 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 330.82 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 71671010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).