1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one

C16H24N2O2 — CID 107223361

IUPAC1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1N1CCCN(CCO)CC1
InChIInChI=1S/C16H24N2O2/c1-2-16(20)14-6-3-4-7-15(14)18-9-5-8-17(10-11-18)12-13-19/h3-4,6-7,19H,2,5,8-13H2,1H3
InChIKeyANYARDPSQPJLRM-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.78
Rot. Bonds5

About 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one

1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one (PubChem CID 107223361) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one
PubChem CID107223361
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1N1CCCN(CCO)CC1
InChIInChI=1S/C16H24N2O2/c1-2-16(20)14-6-3-4-7-15(14)18-9-5-8-17(10-11-18)12-13-19/h3-4,6-7,19H,2,5,8-13H2,1H3
InChIKeyANYARDPSQPJLRM-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
1-(2-piperazin-1-ylphenyl)propan-1-one
CID 139690573
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one
CID 112677314
1-[3-(azetidin-1-yl)-2-phenylphenyl]propan-1-one
CID 20840213
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
CID 107223336
1-(2-piperidin-1-ylphenyl)butan-1-one
CID 10489705
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 43592118
2-[4-(2-ethylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61150559
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 102605159
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]ethanol
CID 43592199
1-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]propan-1-one
CID 114798027

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one (CID 107223361) is 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one is CCC(=O)c1ccccc1N1CCCN(CCO)CC1.
What is the InChIKey of 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one?
The InChIKey is ANYARDPSQPJLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-16(20)14-6-3-4-7-15(14)18-9-5-8-17(10-11-18)12-13-19/h3-4,6-7,19H,2,5,8-13H2,1H3.
What are the key properties of 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one?
1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 107223361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).