2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid

C21H31N3O2 — CID 166304058

IUPAC2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESCCCN1CCN(c2ccccc2CNC23CC(CC(=O)O)(C2)C3)CC1
InChIInChI=1S/C21H31N3O2/c1-2-7-23-8-10-24(11-9-23)18-6-4-3-5-17(18)13-22-21-14-20(15-21,16-21)12-19(25)26/h3-6,22H,2,7-16H2,1H3,(H,25,26)
InChIKeyRBHCWLYAPVHULI-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.71
Rot. Bonds8

About 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid

2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 166304058) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid
PubChem CID166304058
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESCCCN1CCN(c2ccccc2CNC23CC(CC(=O)O)(C2)C3)CC1
InChIInChI=1S/C21H31N3O2/c1-2-7-23-8-10-24(11-9-23)18-6-4-3-5-17(18)13-22-21-14-20(15-21,16-21)12-19(25)26/h3-6,22H,2,7-16H2,1H3,(H,25,26)
InChIKeyRBHCWLYAPVHULI-UHFFFAOYSA-N
XLogP2.71
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid with MolForge

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Related Compounds

[3-fluoro-1-[[2-(4-propylpiperazin-1-yl)phenyl]methyl]pyrrolidin-3-yl]methanol
CID 154756169
2-[4-[2-(ethylaminomethyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62890361
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(4-propylpiperazin-1-yl)phenyl]methanamine
CID 84586533
N-methoxy-1-[2-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 117343517
1-[2-(4-propylpiperazin-1-yl)phenyl]ethanol
CID 43510167
3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 28807045
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenoxy-2-phenylacetamide
CID 56517105
1-[2-fluoro-3-(4-propylpiperazin-1-yl)phenyl]ethanone
CID 67532992
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]octanamide
CID 56517889
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2,2-diphenylacetamide
CID 56518010
2-[4-[2-(2-hydroxyethyl)phenyl]piperazin-1-yl]acetic acid
CID 57285228
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The IUPAC name of 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 166304058) is 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid is CCCN1CCN(c2ccccc2CNC23CC(CC(=O)O)(C2)C3)CC1.
What is the InChIKey of 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The InChIKey is RBHCWLYAPVHULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-7-23-8-10-24(11-9-23)18-6-4-3-5-17(18)13-22-21-14-20(15-21,16-21)12-19(25)26/h3-6,22H,2,7-16H2,1H3,(H,25,26).
What are the key properties of 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 357.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-propylpiperazin-1-yl)phenyl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 166304058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).