4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile

C22H24N2O2 — CID 41310830

IUPAC4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
SMILESC[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C22H24N2O2/c1-17(22(25)24-14-4-2-3-5-15-24)26-21-12-10-20(11-13-21)19-8-6-18(16-23)7-9-19/h6-13,17H,2-5,14-15H2,1H3/t17-/m0/s1
InChIKeySMHDKYAPBDXCEF-KRWDZBQOSA-N
MW348.45 g/mol
LogP4.40
Rot. Bonds4

About 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile

4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile (PubChem CID 41310830) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
PubChem CID41310830
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
SMILESC[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C22H24N2O2/c1-17(22(25)24-14-4-2-3-5-15-24)26-21-12-10-20(11-13-21)19-8-6-18(16-23)7-9-19/h6-13,17H,2-5,14-15H2,1H3/t17-/m0/s1
InChIKeySMHDKYAPBDXCEF-KRWDZBQOSA-N
XLogP4.40
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984058
4-[4-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 71901975
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 94868085
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
2-(4-cyanophenoxy)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 47034520
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile (CID 41310830) is 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile is C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N1CCCCCC1.
What is the InChIKey of 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
The InChIKey is SMHDKYAPBDXCEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-17(22(25)24-14-4-2-3-5-15-24)26-21-12-10-20(11-13-21)19-8-6-18(16-23)7-9-19/h6-13,17H,2-5,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile has a molecular weight of 348.45 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile is sourced from PubChem (CID 41310830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).