(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide

C19H31N3O+2 — CID 9402103

IUPAC(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H29N3O/c1-16(2)20-19(23)17(3)22-14-12-21(13-15-22)11-7-10-18-8-5-4-6-9-18/h4-10,16-17H,11-15H2,1-3H3,(H,20,23)/p+2/b10-7+/t17-/m0/s1
InChIKeyGHXNQFMNAXJOOG-JEJOPICUSA-P
MW317.48 g/mol
LogP-0.60
Rot. Bonds6

About (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide

(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide (PubChem CID 9402103) has the molecular formula C19H31N3O+2 and a molecular weight of 317.48 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
PubChem CID9402103
Molecular FormulaC19H31N3O+2
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H29N3O/c1-16(2)20-19(23)17(3)22-14-12-21(13-15-22)11-7-10-18-8-5-4-6-9-18/h4-10,16-17H,11-15H2,1-3H3,(H,20,23)/p+2/b10-7+/t17-/m0/s1
InChIKeyGHXNQFMNAXJOOG-JEJOPICUSA-P
XLogP-0.60
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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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
(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8549367
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459572
(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
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459710
1-[(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8621915
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880
(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 7735287
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348668
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide (CID 9402103) is (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
The InChIKey is GHXNQFMNAXJOOG-JEJOPICUSA-P. The full InChI is InChI=1S/C19H29N3O/c1-16(2)20-19(23)17(3)22-14-12-21(13-15-22)11-7-10-18-8-5-4-6-9-18/h4-10,16-17H,11-15H2,1-3H3,(H,20,23)/p+2/b10-7+/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide has a molecular weight of 317.48 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 9402103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).