2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

C20H22N2O3 — CID 71873906

IUPAC2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCC(C)Nc3ccccc32)c1
InChIInChI=1S/C20H22N2O3/c1-14-10-11-22(19-9-4-3-8-18(19)21-14)20(24)13-25-17-7-5-6-16(12-17)15(2)23/h3-9,12,14,21H,10-11,13H2,1-2H3
InChIKeyDCINFCRECSWITB-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.51
Rot. Bonds4

About 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (PubChem CID 71873906) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
PubChem CID71873906
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCC(C)Nc3ccccc32)c1
InChIInChI=1S/C20H22N2O3/c1-14-10-11-22(19-9-4-3-8-18(19)21-14)20(24)13-25-17-7-5-6-16(12-17)15(2)23/h3-9,12,14,21H,10-11,13H2,1-2H3
InChIKeyDCINFCRECSWITB-UHFFFAOYSA-N
XLogP3.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114832
2-(3-acetylphenoxy)-1-(4-aminopiperidin-1-yl)ethanone
CID 119376034
(2R)-1-[2-(3-acetylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370741
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7903078
2-(3-acetylphenoxy)-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120815322
2-(3-fluorophenoxy)-1-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110709524
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119486393
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 16769713
N-cyclopropyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzamide
CID 60522591

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The IUPAC name of 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (CID 71873906) is 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is CC(=O)c1cccc(OCC(=O)N2CCC(C)Nc3ccccc32)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The InChIKey is DCINFCRECSWITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-10-11-22(19-9-4-3-8-18(19)21-14)20(24)13-25-17-7-5-6-16(12-17)15(2)23/h3-9,12,14,21H,10-11,13H2,1-2H3.
What are the key properties of 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone has a molecular weight of 338.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-1-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 71873906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).