1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

C25H40N4O — CID 25389399

IUPAC1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H40N4O/c1-19(2)27-25(30)26-16-24-15-22-10-13-29(24)18-23(22)17-28-11-8-21(9-12-28)14-20-6-4-3-5-7-20/h3-7,19,21-24H,8-18H2,1-2H3,(H2,26,27,30)/t22-,23-,24+/m0/s1
InChIKeySFLRDGFGTSGTKN-KMDXXIMOSA-N
MW412.62 g/mol
LogP3.36
Rot. Bonds7

About 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 25389399) has the molecular formula C25H40N4O and a molecular weight of 412.62 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID25389399
Molecular FormulaC25H40N4O
Molecular Weight412.62 g/mol
Exact Mass412.32
IUPAC Name1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H40N4O/c1-19(2)27-25(30)26-16-24-15-22-10-13-29(24)18-23(22)17-28-11-8-21(9-12-28)14-20-6-4-3-5-7-20/h3-7,19,21-24H,8-18H2,1-2H3,(H2,26,27,30)/t22-,23-,24+/m0/s1
InChIKeySFLRDGFGTSGTKN-KMDXXIMOSA-N
XLogP3.36
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-[1-(3-isopropenylphenyl)-1-methylethyl]-urea
CID 2890260
(4-Benzylpiperidin-1-yl)(4-isopropylpiperazin-1-yl)methanone
CID 44418489
(4-Isopropylpiperazin-1-yl)(4-phenylpiperidin-1-yl)methanone
CID 44418498
4-ethyl-N-((1R,2S)-2-phenylcyclopropyl)piperazine-1-carboxamide
CID 44418566
N-[(2R,3S)-2,3-diphenylcyclopropyl]-4-methylpiperazine-1-carboxamide
CID 118728607
1-(1-adamantyl)-3-[2-[(2S,5S)-5-benzylpiperazin-2-yl]ethyl]urea
CID 16046139
N'-Cyclohexyl-N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-N-methylurea
CID 44392211
4-benzyl-N-propan-2-ylpiperidine-1-carboxamide
CID 10777770
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide
CID 129105377
US10233152, Example 131
CID 129279664
N-(2,2-diphenylethyl)-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 172438176
(1R,5S)-7-[4-(4-methylphenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
CID 60185105

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 25389399) is 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is SFLRDGFGTSGTKN-KMDXXIMOSA-N. The full InChI is InChI=1S/C25H40N4O/c1-19(2)27-25(30)26-16-24-15-22-10-13-29(24)18-23(22)17-28-11-8-21(9-12-28)14-20-6-4-3-5-7-20/h3-7,19,21-24H,8-18H2,1-2H3,(H2,26,27,30)/t22-,23-,24+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 412.62 g/mol, XLogP of 3.36, 7 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-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 25389399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).