1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

C21H26N4O2 — CID 51039045

IUPAC1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESCOc1ccc(NC(=O)NC2C3CCN(CC3)C2Cc2cccnc2)cc1
InChIInChI=1S/C21H26N4O2/c1-27-18-6-4-17(5-7-18)23-21(26)24-20-16-8-11-25(12-9-16)19(20)13-15-3-2-10-22-14-15/h2-7,10,14,16,19-20H,8-9,11-13H2,1H3,(H2,23,24,26)
InChIKeyXOCXGISRYQTMMC-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.92
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (PubChem CID 51039045) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
PubChem CID51039045
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESCOc1ccc(NC(=O)NC2C3CCN(CC3)C2Cc2cccnc2)cc1
InChIInChI=1S/C21H26N4O2/c1-27-18-6-4-17(5-7-18)23-21(26)24-20-16-8-11-25(12-9-16)19(20)13-15-3-2-10-22-14-15/h2-7,10,14,16,19-20H,8-9,11-13H2,1H3,(H2,23,24,26)
InChIKeyXOCXGISRYQTMMC-UHFFFAOYSA-N
XLogP2.92
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea with MolForge

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Related Compounds

N-3-Pyridinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methyl)-1-piperidinecarboxamide
CID 25154867
Rho-Kinase-IN-2
CID 155749520
4-(3-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 155749636
1-(4-Methoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 846930
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3802701
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylpiperidine-1-carboxamide
CID 164575485
1-Methyl-1-(1-methyl-2-pyridin-4-yl-ethyl)-3-(4-phenoxy-phenyl)-urea
CID 10915401
(2R)-N-(4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24877085
N-(4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878344
N-pyridin-3-yl-4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzylidene)piperidine-1-carboxamide
CID 24967634
1-(6-(2-Methoxyphenyl)pyridin-3-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 44611611
3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 46213905

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (CID 51039045) is 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is COc1ccc(NC(=O)NC2C3CCN(CC3)C2Cc2cccnc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The InChIKey is XOCXGISRYQTMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-27-18-6-4-17(5-7-18)23-21(26)24-20-16-8-11-25(12-9-16)19(20)13-15-3-2-10-22-14-15/h2-7,10,14,16,19-20H,8-9,11-13H2,1H3,(H2,23,24,26).
What are the key properties of 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea has a molecular weight of 366.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is sourced from PubChem (CID 51039045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).