1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone

C15H22N2O2 — CID 114086882

IUPAC1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCN(C)CC2C)cc1O
InChIInChI=1S/C15H22N2O2/c1-11-10-16(3)7-4-8-17(11)13-5-6-14(12(2)18)15(19)9-13/h5-6,9,11,19H,4,7-8,10H2,1-3H3
InChIKeyIDUNZEFAUSJTBC-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.13
Rot. Bonds2

About 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone

1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone (PubChem CID 114086882) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone
PubChem CID114086882
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCN(C)CC2C)cc1O
InChIInChI=1S/C15H22N2O2/c1-11-10-16(3)7-4-8-17(11)13-5-6-14(12(2)18)15(19)9-13/h5-6,9,11,19H,4,7-8,10H2,1-3H3
InChIKeyIDUNZEFAUSJTBC-UHFFFAOYSA-N
XLogP2.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]ethanone
CID 79601097
1-[2-hydroxy-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79922071
1-[2-hydroxy-4-(3-methylthiomorpholin-4-yl)phenyl]ethanone
CID 79601018
1-[4-(azetidin-1-yl)-2-hydroxyphenyl]ethanone
CID 130547309
1-[2-hydroxy-4-(2-propylpiperidin-1-yl)phenyl]ethanone
CID 83056595
2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde
CID 114087211
1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196323
1-[4-(3-ethyl-4-methylpiperazin-1-yl)-2-hydroxyphenyl]ethanone
CID 79601191
1-[2-hydroxy-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanone
CID 79600921
1-[2-hydroxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]ethanone
CID 79590190
1-[2-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 79600312
1-[4-(1,3-dihydroisoindol-2-yl)-2-hydroxyphenyl]ethanone
CID 79601015

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone (CID 114086882) is 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone is CC(=O)c1ccc(N2CCCN(C)CC2C)cc1O.
What is the InChIKey of 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone?
The InChIKey is IDUNZEFAUSJTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-10-16(3)7-4-8-17(11)13-5-6-14(12(2)18)15(19)9-13/h5-6,9,11,19H,4,7-8,10H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone?
1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 114086882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).