(E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide

C23H27N3O2 — CID 110312545

IUPAC(E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C23H27N3O2/c1-18(19-6-4-3-5-7-19)16-23(28)24-21-10-8-20(9-11-21)22(27)17-26-14-12-25(2)13-15-26/h3-11,16H,12-15,17H2,1-2H3,(H,24,28)/b18-16+
InChIKeyGMABBTBSMRHITE-FBMGVBCBSA-N
MW377.49 g/mol
LogP3.16
Rot. Bonds6

About (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide

(E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide (PubChem CID 110312545) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide
PubChem CID110312545
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C23H27N3O2/c1-18(19-6-4-3-5-7-19)16-23(28)24-21-10-8-20(9-11-21)22(27)17-26-14-12-25(2)13-15-26/h3-11,16H,12-15,17H2,1-2H3,(H,24,28)/b18-16+
InChIKeyGMABBTBSMRHITE-FBMGVBCBSA-N
XLogP3.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 14852210
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylpropanamide
CID 110314943
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-2-phenoxyacetamide
CID 110314944
2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]propanamide
CID 110314912
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbutanamide
CID 110634314
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]cyclohexanecarboxamide
CID 110314916
2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
CID 44723853
2-(4-methylpiperazin-1-yl)-1-[4-(methylsulfamoylamino)phenyl]ethanone
CID 110634329
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone
CID 170861315
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862133

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide (CID 110312545) is (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide is C/C(=C\C(=O)Nc1ccc(C(=O)CN2CCN(C)CC2)cc1)c1ccccc1.
What is the InChIKey of (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide?
The InChIKey is GMABBTBSMRHITE-FBMGVBCBSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18(19-6-4-3-5-7-19)16-23(28)24-21-10-8-20(9-11-21)22(27)17-26-14-12-25(2)13-15-26/h3-11,16H,12-15,17H2,1-2H3,(H,24,28)/b18-16+.
What are the key properties of (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide?
(E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 110312545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).