4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile

C21H23N3O2 — CID 46684707

IUPAC4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)n1cccc/c1=N\C1CCCCC1
InChIInChI=1S/C21H23N3O2/c1-16(26-19-12-10-17(15-22)11-13-19)21(25)24-14-6-5-9-20(24)23-18-7-3-2-4-8-18/h5-6,9-14,16,18H,2-4,7-8H2,1H3/b23-20+
InChIKeyBGXHOLQURVQCCF-BSYVCWPDSA-N
MW349.43 g/mol
LogP3.70
Rot. Bonds4

About 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile

4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 46684707) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID46684707
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)n1cccc/c1=N\C1CCCCC1
InChIInChI=1S/C21H23N3O2/c1-16(26-19-12-10-17(15-22)11-13-19)21(25)24-14-6-5-9-20(24)23-18-7-3-2-4-8-18/h5-6,9-14,16,18H,2-4,7-8H2,1H3/b23-20+
InChIKeyBGXHOLQURVQCCF-BSYVCWPDSA-N
XLogP3.70
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081
(2-cyclohexylimino-1-pyridinyl)-[2-(difluoromethoxy)phenyl]methanone
CID 16626285
4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 134020958
4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 16540669
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile
CID 51152868
4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 35623501
4-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethoxy]benzonitrile
CID 7697193

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile (CID 46684707) is 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1ccc(C#N)cc1)C(=O)n1cccc/c1=N\C1CCCCC1.
What is the InChIKey of 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is BGXHOLQURVQCCF-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16(26-19-12-10-17(15-22)11-13-19)21(25)24-14-6-5-9-20(24)23-18-7-3-2-4-8-18/h5-6,9-14,16,18H,2-4,7-8H2,1H3/b23-20+.
What are the key properties of 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile?
4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 349.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyclohexylimino-1-pyridinyl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 46684707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).