2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone

C20H23ClN2O2 — CID 119416917

IUPAC2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(Cc1cccc(OCc2ccccc2Cl)c1)N1CCCNCC1
InChIInChI=1S/C20H23ClN2O2/c21-19-8-2-1-6-17(19)15-25-18-7-3-5-16(13-18)14-20(24)23-11-4-9-22-10-12-23/h1-3,5-8,13,22H,4,9-12,14-15H2
InChIKeyPYBOJEBJUJWPSD-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.28
Rot. Bonds5

About 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone

2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 119416917) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone
PubChem CID119416917
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(Cc1cccc(OCc2ccccc2Cl)c1)N1CCCNCC1
InChIInChI=1S/C20H23ClN2O2/c21-19-8-2-1-6-17(19)15-25-18-7-3-5-16(13-18)14-20(24)23-11-4-9-22-10-12-23/h1-3,5-8,13,22H,4,9-12,14-15H2
InChIKeyPYBOJEBJUJWPSD-UHFFFAOYSA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119562373
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[3-[(2-chlorophenyl)methoxy]phenyl]ethanone
CID 125146233
azepan-1-yl-[3-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 100749219
2-[3-[(2-methylphenyl)methoxy]phenyl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576623
2-[3-[(2-chlorophenyl)methoxy]phenyl]-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119443234
1-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanone
CID 119400816
3-[3-[(2-chlorophenyl)methoxy]phenyl]propanoic acid
CID 83952241
1-chloro-2-[[3-(chloromethyl)phenoxy]methyl]benzene
CID 29299545
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
[2-[(2-chlorophenyl)methoxy]phenyl]-piperazin-1-ylmethanone
CID 83475674
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 119635291

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone (CID 119416917) is 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone is O=C(Cc1cccc(OCc2ccccc2Cl)c1)N1CCCNCC1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is PYBOJEBJUJWPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c21-19-8-2-1-6-17(19)15-25-18-7-3-5-16(13-18)14-20(24)23-11-4-9-22-10-12-23/h1-3,5-8,13,22H,4,9-12,14-15H2.
What are the key properties of 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone?
2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 358.87 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 119416917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).