3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one

C20H24N2O2 — CID 91911949

IUPAC3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCCN(C)c3ccccc32)c1
InChIInChI=1S/C20H24N2O2/c1-21-13-6-14-22(19-10-4-3-9-18(19)21)20(23)12-11-16-7-5-8-17(15-16)24-2/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyPSCSTYCZLORPOX-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.50
Rot. Bonds4

About 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one

3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one (PubChem CID 91911949) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one
PubChem CID91911949
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCCN(C)c3ccccc32)c1
InChIInChI=1S/C20H24N2O2/c1-21-13-6-14-22(19-10-4-3-9-18(19)21)20(23)12-11-16-7-5-8-17(15-16)24-2/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyPSCSTYCZLORPOX-UHFFFAOYSA-N
XLogP3.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one (CID 91911949) is 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one is COc1cccc(CCC(=O)N2CCCN(C)c3ccccc32)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one?
The InChIKey is PSCSTYCZLORPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-21-13-6-14-22(19-10-4-3-9-18(19)21)20(23)12-11-16-7-5-8-17(15-16)24-2/h3-5,7-10,15H,6,11-14H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one?
3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one has a molecular weight of 324.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one is sourced from PubChem (CID 91911949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).