N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine

C22H28N2O3 — CID 10832838

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine
SMILESCOc1cccc(N2CCC(CNCC3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C22H28N2O3/c1-25-19-6-4-5-18(13-19)24-11-9-17(10-12-24)14-23-15-20-16-26-21-7-2-3-8-22(21)27-20/h2-8,13,17,20,23H,9-12,14-16H2,1H3
InChIKeyDUTPDVWPQWRHMS-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.34
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine (PubChem CID 10832838) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine
PubChem CID10832838
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine
SMILESCOc1cccc(N2CCC(CNCC3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C22H28N2O3/c1-25-19-6-4-5-18(13-19)24-11-9-17(10-12-24)14-23-15-20-16-26-21-7-2-3-8-22(21)27-20/h2-8,13,17,20,23H,9-12,14-16H2,1H3
InChIKeyDUTPDVWPQWRHMS-UHFFFAOYSA-N
XLogP3.34
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine (CID 10832838) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine is COc1cccc(N2CCC(CNCC3COc4ccccc4O3)CC2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine?
The InChIKey is DUTPDVWPQWRHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-25-19-6-4-5-18(13-19)24-11-9-17(10-12-24)14-23-15-20-16-26-21-7-2-3-8-22(21)27-20/h2-8,13,17,20,23H,9-12,14-16H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine has a molecular weight of 368.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(3-methoxyphenyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 10832838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).