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

C15H21N3O — CID 107389144

IUPAC1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CCC2)c2ccccc2CN1
InChIInChI=1S/C15H21N3O/c1-12-10-18(11-15(19)17-7-4-8-17)14-6-3-2-5-13(14)9-16-12/h2-3,5-6,12,16H,4,7-11H2,1H3
InChIKeyLMNZYEDBVHJUOC-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.22
Rot. Bonds2

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

1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (PubChem CID 107389144) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
PubChem CID107389144
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CCC2)c2ccccc2CN1
InChIInChI=1S/C15H21N3O/c1-12-10-18(11-15(19)17-7-4-8-17)14-6-3-2-5-13(14)9-16-12/h2-3,5-6,12,16H,4,7-11H2,1H3
InChIKeyLMNZYEDBVHJUOC-UHFFFAOYSA-N
XLogP1.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone with MolForge

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Related Compounds

propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate
CID 107389097
1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63101653
3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107389432
2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide
CID 107388849
ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate
CID 107389050
3-methyl-1-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907091
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 54816851
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907092

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (CID 107389144) is 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is CC1CN(CC(=O)N2CCC2)c2ccccc2CN1.
What is the InChIKey of 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The InChIKey is LMNZYEDBVHJUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12-10-18(11-15(19)17-7-4-8-17)14-6-3-2-5-13(14)9-16-12/h2-3,5-6,12,16H,4,7-11H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone has a molecular weight of 259.35 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 107389144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).