1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

C26H27ClN2O2 — CID 24733013

IUPAC1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCOc2ccc(Cl)cc2)CCN1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H27ClN2O2/c27-23-10-12-24(13-11-23)31-19-18-28-15-14-26(30)29(17-16-28)20-22-8-4-5-9-25(22)21-6-2-1-3-7-21/h1-13H,14-20H2
InChIKeyAXWCMYVYJHBBHQ-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.12
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24733013) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID24733013
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCOc2ccc(Cl)cc2)CCN1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H27ClN2O2/c27-23-10-12-24(13-11-23)31-19-18-28-15-14-26(30)29(17-16-28)20-22-8-4-5-9-25(22)21-6-2-1-3-7-21/h1-13H,14-20H2
InChIKeyAXWCMYVYJHBBHQ-UHFFFAOYSA-N
XLogP5.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one
CID 24733010
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one
CID 24733249
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
(2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide
CID 30626970
2-[2-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 18435678
4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42440062
1-[2-(4-chlorophenyl)sulfonylethyl]-4-(2-phenoxyethyl)piperazine
CID 39746922
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
1-[2-(4-phenylphenoxy)ethyl]pyrrolidin-2-one
CID 94702209
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
CID 67227509
6-chloro-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 110456922

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 24733013) is 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is O=C1CCN(CCOc2ccc(Cl)cc2)CCN1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is AXWCMYVYJHBBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c27-23-10-12-24(13-11-23)31-19-18-28-15-14-26(30)29(17-16-28)20-22-8-4-5-9-25(22)21-6-2-1-3-7-21/h1-13H,14-20H2.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 434.97 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24733013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).