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

C16H22N2O2 — CID 103557265

IUPAC2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESCOC1(CC(=O)N2CCNCc3ccccc32)CCC1
InChIInChI=1S/C16H22N2O2/c1-20-16(7-4-8-16)11-15(19)18-10-9-17-12-13-5-2-3-6-14(13)18/h2-3,5-6,17H,4,7-12H2,1H3
InChIKeyUVOBNRZYGIFXAG-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.08
Rot. Bonds3

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

2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (PubChem CID 103557265) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
PubChem CID103557265
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESCOC1(CC(=O)N2CCNCc3ccccc32)CCC1
InChIInChI=1S/C16H22N2O2/c1-20-16(7-4-8-16)11-15(19)18-10-9-17-12-13-5-2-3-6-14(13)18/h2-3,5-6,17H,4,7-12H2,1H3
InChIKeyUVOBNRZYGIFXAG-UHFFFAOYSA-N
XLogP2.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045
2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
CID 119521215
1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103555258
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
CID 55178426
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone
CID 83136373
2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 167990196
3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521224
3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 119521252
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 79163104
2-(3-hydroxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63100746

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The IUPAC name of 2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (CID 103557265) is 2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is COC1(CC(=O)N2CCNCc3ccccc32)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The InChIKey is UVOBNRZYGIFXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-16(7-4-8-16)11-15(19)18-10-9-17-12-13-5-2-3-6-14(13)18/h2-3,5-6,17H,4,7-12H2,1H3.
What are the key properties of 2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 103557265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).