3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile

C26H25N3O4 — CID 46570156

IUPAC3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H25N3O4/c1-2-32-24-16-19(17-27)10-11-23(24)33-18-25(30)28-12-14-29(15-13-28)26(31)22-9-5-7-20-6-3-4-8-21(20)22/h3-11,16H,2,12-15,18H2,1H3
InChIKeyCEZHDGFFWNKNLP-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.47
Rot. Bonds6

About 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile

3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 46570156) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID46570156
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H25N3O4/c1-2-32-24-16-19(17-27)10-11-23(24)33-18-25(30)28-12-14-29(15-13-28)26(31)22-9-5-7-20-6-3-4-8-21(20)22/h3-11,16H,2,12-15,18H2,1H3
InChIKeyCEZHDGFFWNKNLP-UHFFFAOYSA-N
XLogP3.47
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 56799844
2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 108547203
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535864
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid
CID 2050442
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 11901086
2-(4-cyano-2-ethoxyphenoxy)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32627711
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]-2-hydroxybenzohydrazide
CID 27698502

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 46570156) is 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is CEZHDGFFWNKNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-2-32-24-16-19(17-27)10-11-23(24)33-18-25(30)28-12-14-29(15-13-28)26(31)22-9-5-7-20-6-3-4-8-21(20)22/h3-11,16H,2,12-15,18H2,1H3.
What are the key properties of 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 443.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 46570156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).