N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine

C23H28N2O3 — CID 101040199

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine
SMILESc1ccc2c(c1)OC[C@H](CNCC1CCN(c3cccc4c3OCC4)CC1)O2
InChIInChI=1S/C23H28N2O3/c1-2-7-22-21(6-1)27-16-19(28-22)15-24-14-17-8-11-25(12-9-17)20-5-3-4-18-10-13-26-23(18)20/h1-7,17,19,24H,8-16H2/t19-/m0/s1
InChIKeyCKEHNJZQODAPNT-IBGZPJMESA-N
MW380.49 g/mol
LogP3.27
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine (PubChem CID 101040199) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine
PubChem CID101040199
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine
SMILESc1ccc2c(c1)OC[C@H](CNCC1CCN(c3cccc4c3OCC4)CC1)O2
InChIInChI=1S/C23H28N2O3/c1-2-7-22-21(6-1)27-16-19(28-22)15-24-14-17-8-11-25(12-9-17)20-5-3-4-18-10-13-26-23(18)20/h1-7,17,19,24H,8-16H2/t19-/m0/s1
InChIKeyCKEHNJZQODAPNT-IBGZPJMESA-N
XLogP3.27
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine
CID 10690393
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine
CID 67883170
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride
CID 71817546
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 10666853
1-cyclohexyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)methanamine
CID 60752409
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 24648771
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43204664
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 18166181
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 21241617

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine (CID 101040199) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine is c1ccc2c(c1)OC[C@H](CNCC1CCN(c3cccc4c3OCC4)CC1)O2.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine?
The InChIKey is CKEHNJZQODAPNT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O3/c1-2-7-22-21(6-1)27-16-19(28-22)15-24-14-17-8-11-25(12-9-17)20-5-3-4-18-10-13-26-23(18)20/h1-7,17,19,24H,8-16H2/t19-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine has a molecular weight of 380.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 101040199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).