1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea

C29H37N5O — CID 74736357

IUPAC1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCC2CC3CCN2CC3CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C29H37N5O/c30-18-24-7-4-8-27(16-24)32-29(35)31-19-28-17-25-11-14-34(28)21-26(25)20-33-12-9-23(10-13-33)15-22-5-2-1-3-6-22/h1-8,16,23,25-26,28H,9-15,17,19-21H2,(H2,31,32,35)
InChIKeyNYKVJOJAYHLLPW-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.34
Rot. Bonds7

About 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea

1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea (PubChem CID 74736357) has the molecular formula C29H37N5O and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
PubChem CID74736357
Molecular FormulaC29H37N5O
Molecular Weight471.65 g/mol
Exact Mass471.30
IUPAC Name1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCC2CC3CCN2CC3CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C29H37N5O/c30-18-24-7-4-8-27(16-24)32-29(35)31-19-28-17-25-11-14-34(28)21-26(25)20-33-12-9-23(10-13-33)15-22-5-2-1-3-6-22/h1-8,16,23,25-26,28H,9-15,17,19-21H2,(H2,31,32,35)
InChIKeyNYKVJOJAYHLLPW-UHFFFAOYSA-N
XLogP4.34
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736340
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 162854631
1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163123148
N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 74735909
N-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 162789665
1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40780236
N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40779692
1-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736389
1-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 162945546
1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777171
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide
CID 23509675

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea (CID 74736357) is 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)NCC2CC3CCN2CC3CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea?
The InChIKey is NYKVJOJAYHLLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O/c30-18-24-7-4-8-27(16-24)32-29(35)31-19-28-17-25-11-14-34(28)21-26(25)20-33-12-9-23(10-13-33)15-22-5-2-1-3-6-22/h1-8,16,23,25-26,28H,9-15,17,19-21H2,(H2,31,32,35).
What are the key properties of 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea?
1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea has a molecular weight of 471.65 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 74736357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).