(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide

C25H33N3O3 — CID 8546843

IUPAC(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
SMILESCC[C@H](CNC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-3-21(22-7-5-4-6-8-22)16-26-25(29)19(2)28-13-11-27(12-14-28)17-20-9-10-23-24(15-20)31-18-30-23/h4-10,15,19,21H,3,11-14,16-18H2,1-2H3,(H,26,29)/t19-,21-/m1/s1
InChIKeyVTBPCHJFNFJIEQ-TZIWHRDSSA-N
MW423.56 g/mol
LogP3.23
Rot. Bonds8

About (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide (PubChem CID 8546843) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
PubChem CID8546843
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
SMILESCC[C@H](CNC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-3-21(22-7-5-4-6-8-22)16-26-25(29)19(2)28-13-11-27(12-14-28)17-20-9-10-23-24(15-20)31-18-30-23/h4-10,15,19,21H,3,11-14,16-18H2,1-2H3,(H,26,29)/t19-,21-/m1/s1
InChIKeyVTBPCHJFNFJIEQ-TZIWHRDSSA-N
XLogP3.23
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8531315
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531278
3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide
CID 46657659
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9444487
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 30635854
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one
CID 24841470
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 46631106

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide?
The IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide (CID 8546843) is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide is CC[C@H](CNC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1.
What is the InChIKey of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide?
The InChIKey is VTBPCHJFNFJIEQ-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-21(22-7-5-4-6-8-22)16-26-25(29)19(2)28-13-11-27(12-14-28)17-20-9-10-23-24(15-20)31-18-30-23/h4-10,15,19,21H,3,11-14,16-18H2,1-2H3,(H,26,29)/t19-,21-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide?
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide has a molecular weight of 423.56 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide is sourced from PubChem (CID 8546843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).