1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C17H25N3O — CID 136562048

IUPAC1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1cccc(N2CCN(CC34CNC(CO3)C4)CC2)c1
InChIInChI=1S/C17H25N3O/c1-14-3-2-4-16(9-14)20-7-5-19(6-8-20)13-17-10-15(11-21-17)18-12-17/h2-4,9,15,18H,5-8,10-13H2,1H3
InChIKeyPBLVWKQDHAQLGS-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.25
Rot. Bonds3

About 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 136562048) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID136562048
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1cccc(N2CCN(CC34CNC(CO3)C4)CC2)c1
InChIInChI=1S/C17H25N3O/c1-14-3-2-4-16(9-14)20-7-5-19(6-8-20)13-17-10-15(11-21-17)18-12-17/h2-4,9,15,18H,5-8,10-13H2,1H3
InChIKeyPBLVWKQDHAQLGS-UHFFFAOYSA-N
XLogP1.25
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]piperidin-4-ol
CID 62221487
1-[(3-ethylpyrrolidin-3-yl)methyl]-4-(3-methylphenyl)piperazine
CID 63142322
1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine
CID 77051231
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 22689612
1-(1,4-dioxan-2-ylmethyl)-4-(3-methylphenyl)piperazine
CID 171691223
1-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]cyclobutan-1-amine
CID 79844062
1-(2-cyclohexylethyl)-4-(3-methylphenyl)piperazine
CID 173113720
1-(3-methylphenyl)-4-(3-pyrrolidin-2-ylpropyl)piperazine
CID 62479760
1-(3-methylphenyl)-4-(2-piperidin-4-ylethyl)piperazine;dihydrochloride
CID 120663604
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxolan-3-yl)acetamide
CID 86286611
(5R)-3,3-diethyl-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 148615412

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 136562048) is 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1cccc(N2CCN(CC34CNC(CO3)C4)CC2)c1.
What is the InChIKey of 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is PBLVWKQDHAQLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-14-3-2-4-16(9-14)20-7-5-19(6-8-20)13-17-10-15(11-21-17)18-12-17/h2-4,9,15,18H,5-8,10-13H2,1H3.
What are the key properties of 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 287.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 136562048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).