(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide

C23H27N3O2 — CID 9041528

IUPAC(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c1-19(24-22(27)13-12-20-8-4-2-5-9-20)23(28)26-16-14-25(15-17-26)18-21-10-6-3-7-11-21/h2-13,19H,14-18H2,1H3,(H,24,27)/b13-12+/t19-/m0/s1
InChIKeyMWSOVFPDOOQGKI-HYSAVQALSA-N
MW377.49 g/mol
LogP2.55
Rot. Bonds6

About (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide (PubChem CID 9041528) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
PubChem CID9041528
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c1-19(24-22(27)13-12-20-8-4-2-5-9-20)23(28)26-16-14-25(15-17-26)18-21-10-6-3-7-11-21/h2-13,19H,14-18H2,1H3,(H,24,27)/b13-12+/t19-/m0/s1
InChIKeyMWSOVFPDOOQGKI-HYSAVQALSA-N
XLogP2.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
(E)-N-[1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 75478030
(E)-N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3-phenylprop-2-enamide
CID 9269227
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-N-[1-oxo-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide
CID 56521145
(E)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 51166216
ethyl 1-[2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]piperidine-4-carboxylate
CID 51162077
(E)-N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 51161508
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
(2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one
CID 7928563
(E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 55652269

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide (CID 9041528) is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide?
The InChIKey is MWSOVFPDOOQGKI-HYSAVQALSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-19(24-22(27)13-12-20-8-4-2-5-9-20)23(28)26-16-14-25(15-17-26)18-21-10-6-3-7-11-21/h2-13,19H,14-18H2,1H3,(H,24,27)/b13-12+/t19-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide?
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9041528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).