1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole

C23H27N3O3 — CID 138621523

IUPAC1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole
SMILESCOCc1nc2ccccc2n1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C23H27N3O3/c1-27-16-23-24-19-8-2-3-9-20(19)26(23)17-7-6-12-25(13-17)14-18-15-28-21-10-4-5-11-22(21)29-18/h2-5,8-11,17-18H,6-7,12-16H2,1H3/t17-,18-/m0/s1
InChIKeyBKJADAPBQSJLTQ-ROUUACIJSA-N
MW393.49 g/mol
LogP3.66
Rot. Bonds5

About 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole (PubChem CID 138621523) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole.

Molecular Properties

Compound Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole
PubChem CID138621523
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole
SMILESCOCc1nc2ccccc2n1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C23H27N3O3/c1-27-16-23-24-19-8-2-3-9-20(19)26(23)17-7-6-12-25(13-17)14-18-15-28-21-10-4-5-11-22(21)29-18/h2-5,8-11,17-18H,6-7,12-16H2,1H3/t17-,18-/m0/s1
InChIKeyBKJADAPBQSJLTQ-ROUUACIJSA-N
XLogP3.66
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole?
The IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole (CID 138621523) is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole.
What is the SMILES notation for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole?
The canonical SMILES for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole is COCc1nc2ccccc2n1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole?
The InChIKey is BKJADAPBQSJLTQ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-27-16-23-24-19-8-2-3-9-20(19)26(23)17-7-6-12-25(13-17)14-18-15-28-21-10-4-5-11-22(21)29-18/h2-5,8-11,17-18H,6-7,12-16H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole?
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole has a molecular weight of 393.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole is sourced from PubChem (CID 138621523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).