2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone

C14H19ClN2O2 — CID 119418195

IUPAC2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
SMILESCc1c(Cl)cccc1OCC(=O)N1CCCNCC1
InChIInChI=1S/C14H19ClN2O2/c1-11-12(15)4-2-5-13(11)19-10-14(18)17-8-3-6-16-7-9-17/h2,4-5,16H,3,6-10H2,1H3
InChIKeyFSBJVMADIUGQQI-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.85
Rot. Bonds3

About 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone

2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 119418195) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
PubChem CID119418195
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
SMILESCc1c(Cl)cccc1OCC(=O)N1CCCNCC1
InChIInChI=1S/C14H19ClN2O2/c1-11-12(15)4-2-5-13(11)19-10-14(18)17-8-3-6-16-7-9-17/h2,4-5,16H,3,6-10H2,1H3
InChIKeyFSBJVMADIUGQQI-UHFFFAOYSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
CID 119580291
2-(3-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563520
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
1-(1,4-diazepan-1-yl)-2-quinolin-5-yloxyethanone
CID 103044837
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114318726
2-[2-(hydroxymethyl)phenoxy]-1-piperazin-1-ylethanone
CID 63653956

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone (CID 119418195) is 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone is Cc1c(Cl)cccc1OCC(=O)N1CCCNCC1.
What is the InChIKey of 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is FSBJVMADIUGQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-11-12(15)4-2-5-13(11)19-10-14(18)17-8-3-6-16-7-9-17/h2,4-5,16H,3,6-10H2,1H3.
What are the key properties of 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 282.77 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 119418195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).