(2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone

C22H28N2O4 — CID 110244755

IUPAC(2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(c2onc3c2CCCCC3)CC1
InChIInChI=1S/C22H28N2O4/c1-26-18-9-6-10-19(27-2)20(18)22(25)24-13-11-15(12-14-24)21-16-7-4-3-5-8-17(16)23-28-21/h6,9-10,15H,3-5,7-8,11-14H2,1-2H3
InChIKeyKRAPJZIEWQGOPS-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.98
Rot. Bonds4

About (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone

(2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone (PubChem CID 110244755) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone
PubChem CID110244755
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(c2onc3c2CCCCC3)CC1
InChIInChI=1S/C22H28N2O4/c1-26-18-9-6-10-19(27-2)20(18)22(25)24-13-11-15(12-14-24)21-16-7-4-3-5-8-17(16)23-28-21/h6,9-10,15H,3-5,7-8,11-14H2,1-2H3
InChIKeyKRAPJZIEWQGOPS-UHFFFAOYSA-N
XLogP3.98
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone (CID 110244755) is (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCC(c2onc3c2CCCCC3)CC1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is KRAPJZIEWQGOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-26-18-9-6-10-19(27-2)20(18)22(25)24-13-11-15(12-14-24)21-16-7-4-3-5-8-17(16)23-28-21/h6,9-10,15H,3-5,7-8,11-14H2,1-2H3.
What are the key properties of (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 384.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110244755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).