3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

C21H31N3O2 — CID 133127909

IUPAC3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN1C[C@H]2CC[C@H]1C2)N1CCN(Cc2ccccc2CO)CC1
InChIInChI=1S/C21H31N3O2/c25-16-19-4-2-1-3-18(19)15-22-9-11-23(12-10-22)21(26)7-8-24-14-17-5-6-20(24)13-17/h1-4,17,20,25H,5-16H2/t17-,20-/m0/s1
InChIKeyXROZUCUKRLOJEJ-PXNSSMCTSA-N
MW357.50 g/mol
LogP1.70
Rot. Bonds6

About 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 133127909) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID133127909
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN1C[C@H]2CC[C@H]1C2)N1CCN(Cc2ccccc2CO)CC1
InChIInChI=1S/C21H31N3O2/c25-16-19-4-2-1-3-18(19)15-22-9-11-23(12-10-22)21(26)7-8-24-14-17-5-6-20(24)13-17/h1-4,17,20,25H,5-16H2/t17-,20-/m0/s1
InChIKeyXROZUCUKRLOJEJ-PXNSSMCTSA-N
XLogP1.70
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]piperidin-4-yl]-N-phenylpropanamide
CID 45212166
1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 46998642
3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide
CID 50968149
4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 133127866
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propanamide
CID 91834645
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
CID 50953538
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111442669
3-(2-fluorophenyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 9398051
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CID 46343141

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (CID 133127909) is 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is O=C(CCN1C[C@H]2CC[C@H]1C2)N1CCN(Cc2ccccc2CO)CC1.
What is the InChIKey of 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is XROZUCUKRLOJEJ-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-16-19-4-2-1-3-18(19)15-22-9-11-23(12-10-22)21(26)7-8-24-14-17-5-6-20(24)13-17/h1-4,17,20,25H,5-16H2/t17-,20-/m0/s1.
What are the key properties of 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 357.50 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 133127909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).