1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C23H34N4O2 — CID 162945188

IUPAC1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCCCC2)cc1
InChIInChI=1S/C23H34N4O2/c1-17(28)18-5-7-21(8-6-18)25-23(29)24-14-22-13-19-9-12-27(22)16-20(19)15-26-10-3-2-4-11-26/h5-8,19-20,22H,2-4,9-16H2,1H3,(H2,24,25,29)/t19-,20+,22+/m1/s1
InChIKeyYMZFRWZYMJRUJV-URVUXULASA-N
MW398.55 g/mol
LogP3.21
Rot. Bonds6

About 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 162945188) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID162945188
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCCCC2)cc1
InChIInChI=1S/C23H34N4O2/c1-17(28)18-5-7-21(8-6-18)25-23(29)24-14-22-13-19-9-12-27(22)16-20(19)15-26-10-3-2-4-11-26/h5-8,19-20,22H,2-4,9-16H2,1H3,(H2,24,25,29)/t19-,20+,22+/m1/s1
InChIKeyYMZFRWZYMJRUJV-URVUXULASA-N
XLogP3.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylphenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736342
1-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 40780172
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389380
4-(dimethylamino)-N-[[5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736674
1-(3-cyanophenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736340
N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779644
1-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736389
1-(4-acetylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 60724313
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 163017246
N-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796093
N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74451049

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 162945188) is 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCCCC2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is YMZFRWZYMJRUJV-URVUXULASA-N. The full InChI is InChI=1S/C23H34N4O2/c1-17(28)18-5-7-21(8-6-18)25-23(29)24-14-22-13-19-9-12-27(22)16-20(19)15-26-10-3-2-4-11-26/h5-8,19-20,22H,2-4,9-16H2,1H3,(H2,24,25,29)/t19-,20+,22+/m1/s1.
What are the key properties of 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 398.55 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 162945188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).