3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile

C16H21ClN2O2 — CID 20986085

IUPAC3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCCN1CCCCC1
InChIInChI=1S/C16H21ClN2O2/c1-2-20-15-11-13(12-18)10-14(17)16(15)21-9-8-19-6-4-3-5-7-19/h10-11H,2-9H2,1H3
InChIKeyLLTPYQXQOCXVDC-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.48
Rot. Bonds6

About 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile

3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile (PubChem CID 20986085) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile
PubChem CID20986085
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCCN1CCCCC1
InChIInChI=1S/C16H21ClN2O2/c1-2-20-15-11-13(12-18)10-14(17)16(15)21-9-8-19-6-4-3-5-7-19/h10-11H,2-9H2,1H3
InChIKeyLLTPYQXQOCXVDC-UHFFFAOYSA-N
XLogP3.48
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
CID 20990077
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
N-[2-[3-chloro-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
CID 20985725
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695
3,5-dichloro-4-(2-piperidin-1-ylethoxy)aniline
CID 106891018
4-methyl-3-(2-piperidin-1-ylethoxy)benzonitrile
CID 103760393
1-[2-(2,4,6-trichlorophenoxy)ethyl]piperidine
CID 5336537
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile?
The IUPAC name of 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile (CID 20986085) is 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile.
What is the SMILES notation for 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile?
The canonical SMILES for 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile is CCOc1cc(C#N)cc(Cl)c1OCCN1CCCCC1.
What is the InChIKey of 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile?
The InChIKey is LLTPYQXQOCXVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-2-20-15-11-13(12-18)10-14(17)16(15)21-9-8-19-6-4-3-5-7-19/h10-11H,2-9H2,1H3.
What are the key properties of 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile?
3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile has a molecular weight of 308.81 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile is sourced from PubChem (CID 20986085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).