2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone

C16H24N2O2 — CID 107223640

IUPAC2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)CN2CCCN(CCO)CC2)c1
InChIInChI=1S/C16H24N2O2/c1-14-4-2-5-15(12-14)16(20)13-18-7-3-6-17(8-9-18)10-11-19/h2,4-5,12,19H,3,6-11,13H2,1H3
InChIKeyLYBWZGQBNBXKIR-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.18
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone

2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone (PubChem CID 107223640) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone
PubChem CID107223640
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)CN2CCCN(CCO)CC2)c1
InChIInChI=1S/C16H24N2O2/c1-14-4-2-5-15(12-14)16(20)13-18-7-3-6-17(8-9-18)10-11-19/h2,4-5,12,19H,3,6-11,13H2,1H3
InChIKeyLYBWZGQBNBXKIR-UHFFFAOYSA-N
XLogP1.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone
CID 43794788
1-(3-aminophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 82071216
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 3328297
1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223621
1-(4-ethylphenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223659
1-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223613
1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 163483598
3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403
1-[3-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862084
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-hydroxyphenyl)ethanone
CID 60680749
1-(3-methylphenyl)-3-morpholin-4-ylpropan-1-one
CID 10198554

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone (CID 107223640) is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone is Cc1cccc(C(=O)CN2CCCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone?
The InChIKey is LYBWZGQBNBXKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-14-4-2-5-15(12-14)16(20)13-18-7-3-6-17(8-9-18)10-11-19/h2,4-5,12,19H,3,6-11,13H2,1H3.
What are the key properties of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone?
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 107223640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).