1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

C24H30N2O3 — CID 86944671

IUPAC1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
SMILESC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H30N2O3/c1-19-17-25(18-21-6-3-2-4-7-21)12-13-26(19)24(27)11-9-20-8-10-22-23(16-20)29-15-5-14-28-22/h2-4,6-8,10,16,19H,5,9,11-15,17-18H2,1H3/t19-/m1/s1
InChIKeyMFWUGDLYPBEUHL-LJQANCHMSA-N
MW394.52 g/mol
LogP3.51
Rot. Bonds5

About 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one (PubChem CID 86944671) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
PubChem CID86944671
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
SMILESC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H30N2O3/c1-19-17-25(18-21-6-3-2-4-7-21)12-13-26(19)24(27)11-9-20-8-10-22-23(16-20)29-15-5-14-28-22/h2-4,6-8,10,16,19H,5,9,11-15,17-18H2,1H3/t19-/m1/s1
InChIKeyMFWUGDLYPBEUHL-LJQANCHMSA-N
XLogP3.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
1-(4-benzyl-2-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propan-1-one
CID 78042643
N-(1-benzylpiperidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86945147
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
CID 127350004
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 86945383
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 124573406
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one?
The IUPAC name of 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one (CID 86944671) is 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one is C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one?
The InChIKey is MFWUGDLYPBEUHL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-19-17-25(18-21-6-3-2-4-7-21)12-13-26(19)24(27)11-9-20-8-10-22-23(16-20)29-15-5-14-28-22/h2-4,6-8,10,16,19H,5,9,11-15,17-18H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one?
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one has a molecular weight of 394.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one is sourced from PubChem (CID 86944671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).