1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

C20H28N2O3 — CID 75372240

IUPAC1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)c2ccccc2OC2CCC2)CC1
InChIInChI=1S/C20H28N2O3/c1-15(2)19(23)21-11-6-12-22(14-13-21)20(24)17-9-3-4-10-18(17)25-16-7-5-8-16/h3-4,9-10,15-16H,5-8,11-14H2,1-2H3
InChIKeyWKHZTMYLTKTCKQ-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 75372240) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID75372240
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)c2ccccc2OC2CCC2)CC1
InChIInChI=1S/C20H28N2O3/c1-15(2)19(23)21-11-6-12-22(14-13-21)20(24)17-9-3-4-10-18(17)25-16-7-5-8-16/h3-4,9-10,15-16H,5-8,11-14H2,1-2H3
InChIKeyWKHZTMYLTKTCKQ-UHFFFAOYSA-N
XLogP2.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 78850383
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
[2-[1-(cyclopentylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26405720
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one
CID 86961992
[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25385116
[2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 42150850
piperidin-1-yl-[2-[1-[(2S)-1-pyridin-2-ylpropan-2-yl]piperidin-4-yl]oxyphenyl]methanone
CID 26395074
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806210
[2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 72865582
2,5-dihydro-1H-pyrrol-2-yl-[4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl]methanone
CID 72912789
[(3S)-3-methoxypiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 95352949

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 75372240) is 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(C(=O)c2ccccc2OC2CCC2)CC1.
What is the InChIKey of 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is WKHZTMYLTKTCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15(2)19(23)21-11-6-12-22(14-13-21)20(24)17-9-3-4-10-18(17)25-16-7-5-8-16/h3-4,9-10,15-16H,5-8,11-14H2,1-2H3.
What are the key properties of 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 344.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 75372240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).