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

C15H20Cl2N2O2 — CID 107223621

IUPAC1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(CCO)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O2/c16-13-3-2-12(10-14(13)17)15(21)11-19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9,11H2
InChIKeyLYEMYGUQVZHIIU-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.18
Rot. Bonds5

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

1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 107223621) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID107223621
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(CCO)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O2/c16-13-3-2-12(10-14(13)17)15(21)11-19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9,11H2
InChIKeyLYEMYGUQVZHIIU-UHFFFAOYSA-N
XLogP2.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
1-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223613
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone
CID 107223640
1-(4-ethylphenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223659
1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 163483598
4-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64693041
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-hydroxyphenyl)ethanone
CID 60680749
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 3328297
1-(3,4-dichlorophenyl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107393620
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(2,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;hydrochloride
CID 45052844
1-(3-aminophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 82071216

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 107223621) is 1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is O=C(CN1CCCN(CCO)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is LYEMYGUQVZHIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c16-13-3-2-12(10-14(13)17)15(21)11-19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9,11H2.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 331.24 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 107223621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).