1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

C24H31N3O3 — CID 30723452

IUPAC1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([C@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-28-22-9-7-20(8-10-22)26-12-14-27(15-13-26)21-5-3-11-25(17-21)16-19-4-2-6-23-24(19)30-18-29-23/h2,4,6-10,21H,3,5,11-18H2,1H3/t21-/m0/s1
InChIKeyIJIFAXXQYQJBAN-NRFANRHFSA-N
MW409.53 g/mol
LogP3.21
Rot. Bonds5

About 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (PubChem CID 30723452) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
PubChem CID30723452
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([C@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-28-22-9-7-20(8-10-22)26-12-14-27(15-13-26)21-5-3-11-25(17-21)16-19-4-2-6-23-24(19)30-18-29-23/h2,4,6-10,21H,3,5,11-18H2,1H3/t21-/m0/s1
InChIKeyIJIFAXXQYQJBAN-NRFANRHFSA-N
XLogP3.21
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine 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

1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45248484
1-[(3R)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 28824109
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45236118
1-(4-methoxyphenyl)-4-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 30674071
1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methoxyphenyl)piperazine
CID 4992251
1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45223114
1-[1-(3-cyclopentylpropyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45233236
1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-enyl)piperidin-3-yl]piperazine
CID 56905190
5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
CID 45246704
3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol
CID 29028751
1-(3-chlorophenyl)-4-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]piperazine
CID 30722364
1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 29253860

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (CID 30723452) is 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN([C@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1.
What is the InChIKey of 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is IJIFAXXQYQJBAN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-28-22-9-7-20(8-10-22)26-12-14-27(15-13-26)21-5-3-11-25(17-21)16-19-4-2-6-23-24(19)30-18-29-23/h2,4,6-10,21H,3,5,11-18H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 409.53 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 30723452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).