1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone

C22H32N2O3 — CID 17477504

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
SMILESCC1CCC(N(C)CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H32N2O3/c1-16-5-8-18(9-6-16)23(2)15-22(25)24-11-3-4-19(24)17-7-10-20-21(14-17)27-13-12-26-20/h7,10,14,16,18-19H,3-6,8-9,11-13,15H2,1-2H3
InChIKeyBGKUQJSGDPVIJJ-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.63
Rot. Bonds4

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone (PubChem CID 17477504) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
PubChem CID17477504
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
SMILESCC1CCC(N(C)CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H32N2O3/c1-16-5-8-18(9-6-16)23(2)15-22(25)24-11-3-4-19(24)17-7-10-20-21(14-17)27-13-12-26-20/h7,10,14,16,18-19H,3-6,8-9,11-13,15H2,1-2H3
InChIKeyBGKUQJSGDPVIJJ-UHFFFAOYSA-N
XLogP3.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2,3-dimethylcyclohexyl)amino]ethanone
CID 112796569
2-[1-(2-chlorophenyl)ethyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60505573
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 9348494
2-[(4-chlorophenyl)methyl-methylamino]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9348293
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 94112101
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 40817160
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone (CID 17477504) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone is CC1CCC(N(C)CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone?
The InChIKey is BGKUQJSGDPVIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-16-5-8-18(9-6-16)23(2)15-22(25)24-11-3-4-19(24)17-7-10-20-21(14-17)27-13-12-26-20/h7,10,14,16,18-19H,3-6,8-9,11-13,15H2,1-2H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone has a molecular weight of 372.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone is sourced from PubChem (CID 17477504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).