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

C22H28N4O3+2 — CID 8018779

IUPAC(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N4O3/c1-18(22(27)23-20-9-11-21(12-10-20)26(28)29)25-16-14-24(15-17-25)13-5-8-19-6-3-2-4-7-19/h2-12,18H,13-17H2,1H3,(H,23,27)/p+2/b8-5+/t18-/m1/s1
InChIKeyFHTFOSIFQLXYNN-KRZKXXONSA-P
MW396.49 g/mol
LogP0.42
Rot. Bonds7

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

(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8018779) has the molecular formula C22H28N4O3+2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8018779
Molecular FormulaC22H28N4O3+2
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N4O3/c1-18(22(27)23-20-9-11-21(12-10-20)26(28)29)25-16-14-24(15-17-25)13-5-8-19-6-3-2-4-7-19/h2-12,18H,13-17H2,1H3,(H,23,27)/p+2/b8-5+/t18-/m1/s1
InChIKeyFHTFOSIFQLXYNN-KRZKXXONSA-P
XLogP0.42
TPSA81.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9402103
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459572
(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)-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
(E)-N-(4-nitrophenyl)-4-phenylbut-3-enamide
CID 62706949
4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate
CID 7444276
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459710
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
1-[(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8621915
4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline
CID 177450662
(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 7735287

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (CID 8018779) is (2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is FHTFOSIFQLXYNN-KRZKXXONSA-P. The full InChI is InChI=1S/C22H26N4O3/c1-18(22(27)23-20-9-11-21(12-10-20)26(28)29)25-16-14-24(15-17-25)13-5-8-19-6-3-2-4-7-19/h2-12,18H,13-17H2,1H3,(H,23,27)/p+2/b8-5+/t18-/m1/s1.
What are the key properties of (2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 396.49 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8018779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).