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

C22H28N2O3 — CID 10785265

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine
SMILESCOc1ccccc1N1CCC(CNC[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H28N2O3/c1-25-20-7-3-2-6-19(20)24-12-10-17(11-13-24)14-23-15-18-16-26-21-8-4-5-9-22(21)27-18/h2-9,17-18,23H,10-16H2,1H3/t18-/m0/s1
InChIKeyXYBADQIMVGSILK-SFHVURJKSA-N
MW368.48 g/mol
LogP3.34
Rot. Bonds6

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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine (PubChem CID 10785265) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine
PubChem CID10785265
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine
SMILESCOc1ccccc1N1CCC(CNC[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H28N2O3/c1-25-20-7-3-2-6-19(20)24-12-10-17(11-13-24)14-23-15-18-16-26-21-8-4-5-9-22(21)27-18/h2-9,17-18,23H,10-16H2,1H3/t18-/m0/s1
InChIKeyXYBADQIMVGSILK-SFHVURJKSA-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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Related Compounds

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CID 22615724
1-(2-Phenoxyphenyl)piperazine
CID 12996705
Cyclohexanecarboxylic acid {2-[4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl-]ethyl}-amide
CID 9799670
1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-4-(4-phenyl-butyl)-piperazine; hydrochloride
CID 10405775
1-(2-Cyclohexyl-ethyl)-4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazine; hydrochloride
CID 10471851
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-(4-methoxy-phenyl)-urea
CID 10741057
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-(4-hydroxy-phenyl)-urea
CID 10787782
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-phenyl-urea
CID 10834528
1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-4-hexyl-piperazine
CID 14960327

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine (CID 10785265) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine is COc1ccccc1N1CCC(CNC[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine?
The InChIKey is XYBADQIMVGSILK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-25-20-7-3-2-6-19(20)24-12-10-17(11-13-24)14-23-15-18-16-26-21-8-4-5-9-22(21)27-18/h2-9,17-18,23H,10-16H2,1H3/t18-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-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-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 10785265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).