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

C22H28N2O3 — CID 10785266

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline
SMILESCOc1ccccc1NCC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C22H28N2O3/c1-25-20-7-3-2-6-19(20)23-14-17-10-12-24(13-11-17)15-18-16-26-21-8-4-5-9-22(21)27-18/h2-9,17-18,23H,10-16H2,1H3
InChIKeyTYCFPCOJYDWOEP-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.66
Rot. Bonds6

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

N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline (PubChem CID 10785266) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline
PubChem CID10785266
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline
SMILESCOc1ccccc1NCC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C22H28N2O3/c1-25-20-7-3-2-6-19(20)23-14-17-10-12-24(13-11-17)15-18-16-26-21-8-4-5-9-22(21)27-18/h2-9,17-18,23H,10-16H2,1H3
InChIKeyTYCFPCOJYDWOEP-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Eltoprazine
CID 65853
Eltoprazine hydrochloride
CID 3025067
1-[2-(Propan-2-yloxy)phenyl]piperazine
CID 10944016
1-(2-(Benzyloxy)phenyl)piperazine
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-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline (CID 10785266) is N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline is COc1ccccc1NCC1CCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline?
The InChIKey is TYCFPCOJYDWOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-25-20-7-3-2-6-19(20)23-14-17-10-12-24(13-11-17)15-18-16-26-21-8-4-5-9-22(21)27-18/h2-9,17-18,23H,10-16H2,1H3.
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline?
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline has a molecular weight of 368.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxyaniline is sourced from PubChem (CID 10785266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).