3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile

C22H29N3O3 — CID 42598357

IUPAC3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-27-18-6-10-22(2,11-7-18)24-12-8-17(9-13-24)25-19-14-16(15-23)4-5-20(19)28-21(25)26/h4-5,14,17-18H,3,6-13H2,1-2H3
InChIKeyAPAQNVIEKCXJMH-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.84
Rot. Bonds4

About 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile

3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile (PubChem CID 42598357) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile
PubChem CID42598357
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-27-18-6-10-22(2,11-7-18)24-12-8-17(9-13-24)25-19-14-16(15-23)4-5-20(19)28-21(25)26/h4-5,14,17-18H,3,6-13H2,1-2H3
InChIKeyAPAQNVIEKCXJMH-UHFFFAOYSA-N
XLogP3.84
TPSA71.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-[1-(4-Ethoxy-1-methylcyclohexyl)piperidin-4-yl]-6-fluoro-5-methyl-1,3-benzoxazol-2-one
CID 42598358
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
5-Methyl-3-[2-(2-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 851216
5-Methyl-3-[2-(3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 851217
5-Methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
CID 2130277
5-Methyl-3-(3-m-tolyloxy-propyl)-3H-benzooxazol-2-one
CID 2130278
5-methyl-3-(4-propoxybenzyl)benzo[d]oxazol-2(3H)-one
CID 2141780
5-methyl-3-(2-morpholino-2-oxoethyl)-1,3-benzoxazol-2(3H)-one
CID 2811792
3-(2-ethoxybenzyl)-5-methyl-1,3-benzoxazol-2(3H)-one
CID 851212

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile (CID 42598357) is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile is CCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1.
What is the InChIKey of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile?
The InChIKey is APAQNVIEKCXJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-27-18-6-10-22(2,11-7-18)24-12-8-17(9-13-24)25-19-14-16(15-23)4-5-20(19)28-21(25)26/h4-5,14,17-18H,3,6-13H2,1-2H3.
What are the key properties of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile?
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile has a molecular weight of 383.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 42598357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).