3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

C17H21N3O4 — CID 108543306

IUPAC3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)CC#N)CC1
InChIInChI=1S/C17H21N3O4/c1-13(24-15-5-3-14(21)4-6-15)17(23)20-10-2-9-19(11-12-20)16(22)7-8-18/h3-6,13,21H,2,7,9-12H2,1H3
InChIKeyZZFPLVQWWMVKAP-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.13
Rot. Bonds4

About 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 108543306) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
PubChem CID108543306
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)CC#N)CC1
InChIInChI=1S/C17H21N3O4/c1-13(24-15-5-3-14(21)4-6-15)17(23)20-10-2-9-19(11-12-20)16(22)7-8-18/h3-6,13,21H,2,7,9-12H2,1H3
InChIKeyZZFPLVQWWMVKAP-UHFFFAOYSA-N
XLogP1.13
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108545543
ethyl 4-[4-[2-(4-hydroxyphenoxy)propanoyl]piperazin-1-yl]-4-oxobutanoate
CID 108568096
2-(4-hydroxyphenoxy)-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
CID 108534685
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843
1-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534665
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108546840
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 55505681
1-[4-[2-(4-hydroxyphenoxy)propanoyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534659

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 108543306) is 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is CC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The InChIKey is ZZFPLVQWWMVKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-13(24-15-5-3-14(21)4-6-15)17(23)20-10-2-9-19(11-12-20)16(22)7-8-18/h3-6,13,21H,2,7,9-12H2,1H3.
What are the key properties of 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 331.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108543306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).