4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile

C27H27N3O3 — CID 55720577

IUPAC4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)COc3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C27H27N3O3/c28-19-22-7-9-24(10-8-22)29-15-4-16-30(18-17-29)27(31)21-33-26-13-11-25(12-14-26)32-20-23-5-2-1-3-6-23/h1-3,5-14H,4,15-18,20-21H2
InChIKeyPAZCNKRYZROLOY-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.25
Rot. Bonds7

About 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720577) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720577
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)COc3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C27H27N3O3/c28-19-22-7-9-24(10-8-22)29-15-4-16-30(18-17-29)27(31)21-33-26-13-11-25(12-14-26)32-20-23-5-2-1-3-6-23/h1-3,5-14H,4,15-18,20-21H2
InChIKeyPAZCNKRYZROLOY-UHFFFAOYSA-N
XLogP4.25
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716173
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 58117978
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
CID 51087251
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 4637289
4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839912
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716214

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile (CID 55720577) is 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)COc3ccc(OCc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is PAZCNKRYZROLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c28-19-22-7-9-24(10-8-22)29-15-4-16-30(18-17-29)27(31)21-33-26-13-11-25(12-14-26)32-20-23-5-2-1-3-6-23/h1-3,5-14H,4,15-18,20-21H2.
What are the key properties of 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 441.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).