(2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane

C22H33N3O — CID 143444439

IUPAC(2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane
SMILESC=C/C=C(\C=C)CN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.CC
InChIInChI=1S/C20H27N3O.C2H6/c1-3-8-17(4-2)16-22-11-13-23(14-12-22)20(24)19(21)15-18-9-6-5-7-10-18;1-2/h3-10,19H,1-2,11-16,21H2;1-2H3/b17-8+;/t19-;/m0./s1
InChIKeyQUJQLKFVJHIVDE-ZSENZDLLSA-N
MW355.53 g/mol
LogP3.03
Rot. Bonds7

About (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane

(2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane (PubChem CID 143444439) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane
PubChem CID143444439
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name(2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane
SMILESC=C/C=C(\C=C)CN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.CC
InChIInChI=1S/C20H27N3O.C2H6/c1-3-8-17(4-2)16-22-11-13-23(14-12-22)20(24)19(21)15-18-9-6-5-7-10-18;1-2/h3-10,19H,1-2,11-16,21H2;1-2H3/b17-8+;/t19-;/m0./s1
InChIKeyQUJQLKFVJHIVDE-ZSENZDLLSA-N
XLogP3.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 143444454
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843968
2-[4-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843978
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
2-[4-(2-amino-3-phenylpropanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844043
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391
1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one
CID 143444481
(2S)-2-amino-1-(4-ethenylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119323399
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane?
The IUPAC name of (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane (CID 143444439) is (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane.
What is the SMILES notation for (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane?
The canonical SMILES for (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane is C=C/C=C(\C=C)CN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.CC.
What is the InChIKey of (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane?
The InChIKey is QUJQLKFVJHIVDE-ZSENZDLLSA-N. The full InChI is InChI=1S/C20H27N3O.C2H6/c1-3-8-17(4-2)16-22-11-13-23(14-12-22)20(24)19(21)15-18-9-6-5-7-10-18;1-2/h3-10,19H,1-2,11-16,21H2;1-2H3/b17-8+;/t19-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane?
(2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane has a molecular weight of 355.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane is sourced from PubChem (CID 143444439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).