(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide

C26H37N3O+2 — CID 8549367

IUPAC(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCC[C@@H](CNC(=O)[C@@H](C)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C26H35N3O/c1-3-24(25-14-8-5-9-15-25)21-27-26(30)22(2)29-19-17-28(18-20-29)16-10-13-23-11-6-4-7-12-23/h4-15,22,24H,3,16-21H2,1-2H3,(H,27,30)/p+2/b13-10+/t22-,24+/m1/s1
InChIKeyMBJNWKTZWUMRAL-BVXFVOQJSA-P
MW407.60 g/mol
LogP1.18
Rot. Bonds9

About (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide

(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8549367) has the molecular formula C26H37N3O+2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8549367
Molecular FormulaC26H37N3O+2
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCC[C@@H](CNC(=O)[C@@H](C)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C26H35N3O/c1-3-24(25-14-8-5-9-15-25)21-27-26(30)22(2)29-19-17-28(18-20-29)16-10-13-23-11-6-4-7-12-23/h4-15,22,24H,3,16-21H2,1-2H3,(H,27,30)/p+2/b13-10+/t22-,24+/m1/s1
InChIKeyMBJNWKTZWUMRAL-BVXFVOQJSA-P
XLogP1.18
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide with MolForge

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Related Compounds

(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9262311
(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9402103
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide
CID 9276263
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459572
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459710
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8018779
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459783
N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325
(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621692
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880
1-[(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8621915

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (CID 8549367) is (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is CC[C@@H](CNC(=O)[C@@H](C)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is MBJNWKTZWUMRAL-BVXFVOQJSA-P. The full InChI is InChI=1S/C26H35N3O/c1-3-24(25-14-8-5-9-15-25)21-27-26(30)22(2)29-19-17-28(18-20-29)16-10-13-23-11-6-4-7-12-23/h4-15,22,24H,3,16-21H2,1-2H3,(H,27,30)/p+2/b13-10+/t22-,24+/m1/s1.
What are the key properties of (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 407.60 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8549367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).