(Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one

C28H43N3O2 — CID 143501488

IUPAC(Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC/C=C\C.C=C(C)CC.CC.O=C1OCCN1Cc1ccc(CNCc2ccccn2)cc1
InChIInChI=1S/C17H19N3O2.C5H10.C4H8.C2H6/c21-17-20(9-10-22-17)13-15-6-4-14(5-7-15)11-18-12-16-3-1-2-8-19-16;1-4-5(2)3;1-3-4-2;1-2/h1-8,18H,9-13H2;2,4H2,1,3H3;3-4H,1-2H3;1-2H3/b;;4-3-;
InChIKeyFOWHSSHRCDMLMF-DVACKJPTSA-N
MW453.67 g/mol
LogP6.90
Rot. Bonds7

About (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one

(Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 143501488) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID143501488
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name(Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC/C=C\C.C=C(C)CC.CC.O=C1OCCN1Cc1ccc(CNCc2ccccn2)cc1
InChIInChI=1S/C17H19N3O2.C5H10.C4H8.C2H6/c21-17-20(9-10-22-17)13-15-6-4-14(5-7-15)11-18-12-16-3-1-2-8-19-16;1-4-5(2)3;1-3-4-2;1-2/h1-8,18H,9-13H2;2,4H2,1,3H3;3-4H,1-2H3;1-2H3/b;;4-3-;
InChIKeyFOWHSSHRCDMLMF-DVACKJPTSA-N
XLogP6.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

1-[4-(piperidin-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 83962786
1-(4-methylphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 44782427
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
N,N-diethyl-4-[(pyridin-2-ylmethylamino)methyl]aniline
CID 834543
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
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
1-[4-(methoxymethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 60751892
azane;methane;[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methanamine
CID 158212763
3-[[2-(methylamino)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
CID 62465616
4-[[(4S)-2-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1,3-oxazolidin-3-yl]methyl]benzoic acid
CID 50851250
3-[4-[[(2-methyl-3-pyridinyl)methylamino]methyl]phenyl]-1,3-oxazolidin-2-one
CID 84600672
3-[[4-(propylamino)-2-pyridinyl]methyl]-1,3-oxazolidin-2-one
CID 79251550

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one (CID 143501488) is (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one is C/C=C\C.C=C(C)CC.CC.O=C1OCCN1Cc1ccc(CNCc2ccccn2)cc1.
What is the InChIKey of (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is FOWHSSHRCDMLMF-DVACKJPTSA-N. The full InChI is InChI=1S/C17H19N3O2.C5H10.C4H8.C2H6/c21-17-20(9-10-22-17)13-15-6-4-14(5-7-15)11-18-12-16-3-1-2-8-19-16;1-4-5(2)3;1-3-4-2;1-2/h1-8,18H,9-13H2;2,4H2,1,3H3;3-4H,1-2H3;1-2H3/b;;4-3-;.
What are the key properties of (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one?
(Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 453.67 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;ethane;2-methylbut-1-ene;3-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143501488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).