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

C21H26N4O — CID 140510089

IUPAC1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESCc1ccc(N(C(N)=O)C2C3CCN(CC3)C2Cc2cccnc2)cc1
InChIInChI=1S/C21H26N4O/c1-15-4-6-18(7-5-15)25(21(22)26)20-17-8-11-24(12-9-17)19(20)13-16-3-2-10-23-14-16/h2-7,10,14,17,19-20H,8-9,11-13H2,1H3,(H2,22,26)
InChIKeyAMHMYYGMGOMEHG-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.98
Rot. Bonds4

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

1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (PubChem CID 140510089) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
PubChem CID140510089
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESCc1ccc(N(C(N)=O)C2C3CCN(CC3)C2Cc2cccnc2)cc1
InChIInChI=1S/C21H26N4O/c1-15-4-6-18(7-5-15)25(21(22)26)20-17-8-11-24(12-9-17)19(20)13-16-3-2-10-23-14-16/h2-7,10,14,17,19-20H,8-9,11-13H2,1H3,(H2,22,26)
InChIKeyAMHMYYGMGOMEHG-UHFFFAOYSA-N
XLogP2.98
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride
CID 66775508
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
CID 87950120
CID 87950120
3-methyl-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10088711
2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide
CID 141229337
1-(2-methylthiophen-3-yl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 66669578
2-methyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-4-carboxamide
CID 141224270
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669608
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928
phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 66757395

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (CID 140510089) is 1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is Cc1ccc(N(C(N)=O)C2C3CCN(CC3)C2Cc2cccnc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The InChIKey is AMHMYYGMGOMEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15-4-6-18(7-5-15)25(21(22)26)20-17-8-11-24(12-9-17)19(20)13-16-3-2-10-23-14-16/h2-7,10,14,17,19-20H,8-9,11-13H2,1H3,(H2,22,26).
What are the key properties of 1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea has a molecular weight of 350.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is sourced from PubChem (CID 140510089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).