but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane

C33H53ClN4O2 — CID 143501454

IUPACbut-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane
SMILESC/C=C(\C)C1CN(Cc2ccc(N3CCN(Cc4ccccn4)CC3)cc2)C(=O)O1.C=CCC.CC.CC.CCl
InChIInChI=1S/C24H30N4O2.C4H8.2C2H6.CH3Cl/c1-3-19(2)23-18-28(24(29)30-23)16-20-7-9-22(10-8-20)27-14-12-26(13-15-27)17-21-6-4-5-11-25-21;1-3-4-2;3*1-2/h3-11,23H,12-18H2,1-2H3;3H,1,4H2,2H3;2*1-2H3;1H3/b19-3+;;;;
InChIKeySAXPEJSBMULQOA-VBNAEITGSA-N
MW573.27 g/mol
LogP8.18
Rot. Bonds7

About but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane

but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane (PubChem CID 143501454) has the molecular formula C33H53ClN4O2 and a molecular weight of 573.27 g/mol. Its IUPAC name is but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane.

Molecular Properties

Compound Namebut-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane
PubChem CID143501454
Molecular FormulaC33H53ClN4O2
Molecular Weight573.27 g/mol
Exact Mass572.39
IUPAC Namebut-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane
SMILESC/C=C(\C)C1CN(Cc2ccc(N3CCN(Cc4ccccn4)CC3)cc2)C(=O)O1.C=CCC.CC.CC.CCl
InChIInChI=1S/C24H30N4O2.C4H8.2C2H6.CH3Cl/c1-3-19(2)23-18-28(24(29)30-23)16-20-7-9-22(10-8-20)27-14-12-26(13-15-27)17-21-6-4-5-11-25-21;1-3-4-2;3*1-2/h3-11,23H,12-18H2,1-2H3;3H,1,4H2,2H3;2*1-2H3;1H3/b19-3+;;;;
InChIKeySAXPEJSBMULQOA-VBNAEITGSA-N
XLogP8.18
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.27
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane with MolForge

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Related Compounds

5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 143501455
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
(5R)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57473700
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591406
1-(2-methylprop-2-enyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134055422
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide
CID 11167336
(Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 143501488
3-[[4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one
CID 70312883
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-pyridinyl]methanol
CID 131914452
1-benzyl-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 154580851

Frequently Asked Questions

What is the IUPAC name of but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane?
The IUPAC name of but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane (CID 143501454) is but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane.
What is the SMILES notation for but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane?
The canonical SMILES for but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane is C/C=C(\C)C1CN(Cc2ccc(N3CCN(Cc4ccccn4)CC3)cc2)C(=O)O1.C=CCC.CC.CC.CCl.
What is the InChIKey of but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane?
The InChIKey is SAXPEJSBMULQOA-VBNAEITGSA-N. The full InChI is InChI=1S/C24H30N4O2.C4H8.2C2H6.CH3Cl/c1-3-19(2)23-18-28(24(29)30-23)16-20-7-9-22(10-8-20)27-14-12-26(13-15-27)17-21-6-4-5-11-25-21;1-3-4-2;3*1-2/h3-11,23H,12-18H2,1-2H3;3H,1,4H2,2H3;2*1-2H3;1H3/b19-3+;;;;.
What are the key properties of but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane?
but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane has a molecular weight of 573.27 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane is sourced from PubChem (CID 143501454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).