N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide

C23H30N2O3 — CID 91948491

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)NC3CN4CCC3CC4)o2)cc1
InChIInChI=1S/C23H30N2O3/c1-23(2,3)17-4-6-18(7-5-17)27-15-19-8-9-21(28-19)22(26)24-20-14-25-12-10-16(20)11-13-25/h4-9,16,20H,10-15H2,1-3H3,(H,24,26)
InChIKeyOXXBTYQKNVDPPP-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.98
Rot. Bonds5

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide (PubChem CID 91948491) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide
PubChem CID91948491
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)NC3CN4CCC3CC4)o2)cc1
InChIInChI=1S/C23H30N2O3/c1-23(2,3)17-4-6-18(7-5-17)27-15-19-8-9-21(28-19)22(26)24-20-14-25-12-10-16(20)11-13-25/h4-9,16,20H,10-15H2,1-3H3,(H,24,26)
InChIKeyOXXBTYQKNVDPPP-UHFFFAOYSA-N
XLogP3.98
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide (CID 91948491) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)NC3CN4CCC3CC4)o2)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is OXXBTYQKNVDPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-23(2,3)17-4-6-18(7-5-17)27-15-19-8-9-21(28-19)22(26)24-20-14-25-12-10-16(20)11-13-25/h4-9,16,20H,10-15H2,1-3H3,(H,24,26).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 382.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(4-tert-butylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 91948491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).