4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile

C14H18N2O — CID 114217515

IUPAC4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
SMILESCCC1CN(c2ccc(C#N)cc2)CCCO1
InChIInChI=1S/C14H18N2O/c1-2-14-11-16(8-3-9-17-14)13-6-4-12(10-15)5-7-13/h4-7,14H,2-3,8-9,11H2,1H3
InChIKeyNFCZINBWRSAUEB-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.56
Rot. Bonds2

About 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile

4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile (PubChem CID 114217515) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
PubChem CID114217515
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
SMILESCCC1CN(c2ccc(C#N)cc2)CCCO1
InChIInChI=1S/C14H18N2O/c1-2-14-11-16(8-3-9-17-14)13-6-4-12(10-15)5-7-13/h4-7,14H,2-3,8-9,11H2,1H3
InChIKeyNFCZINBWRSAUEB-UHFFFAOYSA-N
XLogP2.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 114218460
3-(2-ethylmorpholin-4-yl)benzonitrile
CID 102815399
4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114218416
3-(2-ethylmorpholin-4-yl)-5-fluorobenzonitrile
CID 102815400
2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile
CID 114218412
2-(2-ethylmorpholin-4-yl)benzonitrile
CID 43429873
1-[4-(2-ethylmorpholin-4-yl)phenyl]-N-methylmethanamine
CID 43562969
(1R)-1-[5-(2-ethyl-1,4-oxazepan-4-yl)-2-pyridinyl]ethanamine
CID 114218474
(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]benzonitrile
CID 86776903
2-(2-ethylmorpholin-4-yl)-3-methylbenzonitrile
CID 107106497

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile?
The IUPAC name of 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile (CID 114217515) is 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile.
What is the SMILES notation for 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile?
The canonical SMILES for 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile is CCC1CN(c2ccc(C#N)cc2)CCCO1.
What is the InChIKey of 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile?
The InChIKey is NFCZINBWRSAUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-14-11-16(8-3-9-17-14)13-6-4-12(10-15)5-7-13/h4-7,14H,2-3,8-9,11H2,1H3.
What are the key properties of 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile?
4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile is sourced from PubChem (CID 114217515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).