(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide

C24H33N3O+2 — CID 9459572

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C24H31N3O/c1-19-11-12-20(2)23(18-19)25-24(28)21(3)27-16-14-26(15-17-27)13-7-10-22-8-5-4-6-9-22/h4-12,18,21H,13-17H2,1-3H3,(H,25,28)/p+2/b10-7+/t21-/m0/s1
InChIKeyOBGQKROIGHYYTQ-CLNPQZTCSA-P
MW379.55 g/mol
LogP1.13
Rot. Bonds6

About (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9459572) has the molecular formula C24H33N3O+2 and a molecular weight of 379.55 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9459572
Molecular FormulaC24H33N3O+2
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C24H31N3O/c1-19-11-12-20(2)23(18-19)25-24(28)21(3)27-16-14-26(15-17-27)13-7-10-22-8-5-4-6-9-22/h4-12,18,21H,13-17H2,1-3H3,(H,25,28)/p+2/b10-7+/t21-/m0/s1
InChIKeyOBGQKROIGHYYTQ-CLNPQZTCSA-P
XLogP1.13
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9402103
(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9262311
(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8018779
(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8549367
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459710
(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248280
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443498
(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621692
1-[(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8621915
(2R)-N-(2,5-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492843

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (CID 9459572) is (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is Cc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is OBGQKROIGHYYTQ-CLNPQZTCSA-P. The full InChI is InChI=1S/C24H31N3O/c1-19-11-12-20(2)23(18-19)25-24(28)21(3)27-16-14-26(15-17-27)13-7-10-22-8-5-4-6-9-22/h4-12,18,21H,13-17H2,1-3H3,(H,25,28)/p+2/b10-7+/t21-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 379.55 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9459572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).