1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

C22H34N4O — CID 25389380

IUPAC1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H34N4O/c1-17-7-10-25(11-8-17)15-19-16-26-12-9-18(19)13-21(26)14-23-22(27)24-20-5-3-2-4-6-20/h2-6,17-19,21H,7-16H2,1H3,(H2,23,24,27)/t18-,19-,21+/m0/s1
InChIKeyUUYKOQOYMAXIMZ-IRFCIJBXSA-N
MW370.54 g/mol
LogP3.25
Rot. Bonds5

About 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 25389380) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
PubChem CID25389380
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H34N4O/c1-17-7-10-25(11-8-17)15-19-16-26-12-9-18(19)13-21(26)14-23-22(27)24-20-5-3-2-4-6-20/h2-6,17-19,21H,7-16H2,1H3,(H2,23,24,27)/t18-,19-,21+/m0/s1
InChIKeyUUYKOQOYMAXIMZ-IRFCIJBXSA-N
XLogP3.25
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (CID 25389380) is 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is CC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccccc2)CC1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The InChIKey is UUYKOQOYMAXIMZ-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H34N4O/c1-17-7-10-25(11-8-17)15-19-16-26-12-9-18(19)13-21(26)14-23-22(27)24-20-5-3-2-4-6-20/h2-6,17-19,21H,7-16H2,1H3,(H2,23,24,27)/t18-,19-,21+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 370.54 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 25389380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).