2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole

C21H24N2O2 — CID 142880548

IUPAC2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole
SMILESCOC1=C(CN2CCCCC2)C=CCC(c2nc3ccccc3o2)=C1
InChIInChI=1S/C21H24N2O2/c1-24-20-14-16(21-22-18-10-3-4-11-19(18)25-21)8-7-9-17(20)15-23-12-5-2-6-13-23/h3-4,7,9-11,14H,2,5-6,8,12-13,15H2,1H3
InChIKeyKMXHCFQXPFSNQU-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.56
Rot. Bonds4

About 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole

2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole (PubChem CID 142880548) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole
PubChem CID142880548
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole
SMILESCOC1=C(CN2CCCCC2)C=CCC(c2nc3ccccc3o2)=C1
InChIInChI=1S/C21H24N2O2/c1-24-20-14-16(21-22-18-10-3-4-11-19(18)25-21)8-7-9-17(20)15-23-12-5-2-6-13-23/h3-4,7,9-11,14H,2,5-6,8,12-13,15H2,1H3
InChIKeyKMXHCFQXPFSNQU-UHFFFAOYSA-N
XLogP4.56
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole (CID 142880548) is 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole is COC1=C(CN2CCCCC2)C=CCC(c2nc3ccccc3o2)=C1.
What is the InChIKey of 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole?
The InChIKey is KMXHCFQXPFSNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-24-20-14-16(21-22-18-10-3-4-11-19(18)25-21)8-7-9-17(20)15-23-12-5-2-6-13-23/h3-4,7,9-11,14H,2,5-6,8,12-13,15H2,1H3.
What are the key properties of 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole?
2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole has a molecular weight of 336.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 142880548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).