ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile

C25H43N3O2 — CID 142191488

IUPACethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile
SMILESCC.CC(=O)CCO.CCC1C=CC=CN1C.CCc1ccccc1.CNCC#N
InChIInChI=1S/C8H13N.C8H10.C4H8O2.C3H6N2.C2H6/c1-3-8-6-4-5-7-9(8)2;1-2-8-6-4-3-5-7-8;1-4(6)2-3-5;1-5-3-2-4;1-2/h4-8H,3H2,1-2H3;3-7H,2H2,1H3;5H,2-3H2,1H3;5H,3H2,1H3;1-2H3
InChIKeyYOYLBQUBFRRXBW-UHFFFAOYSA-N
MW417.64 g/mol
LogP4.74
Rot. Bonds5

About ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile

ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile (PubChem CID 142191488) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile.

Molecular Properties

Compound Nameethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile
PubChem CID142191488
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC Nameethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile
SMILESCC.CC(=O)CCO.CCC1C=CC=CN1C.CCc1ccccc1.CNCC#N
InChIInChI=1S/C8H13N.C8H10.C4H8O2.C3H6N2.C2H6/c1-3-8-6-4-5-7-9(8)2;1-2-8-6-4-3-5-7-8;1-4(6)2-3-5;1-5-3-2-4;1-2/h4-8H,3H2,1-2H3;3-7H,2H2,1H3;5H,2-3H2,1H3;5H,3H2,1H3;1-2H3
InChIKeyYOYLBQUBFRRXBW-UHFFFAOYSA-N
XLogP4.74
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile?
The IUPAC name of ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile (CID 142191488) is ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile.
What is the SMILES notation for ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile?
The canonical SMILES for ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile is CC.CC(=O)CCO.CCC1C=CC=CN1C.CCc1ccccc1.CNCC#N.
What is the InChIKey of ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile?
The InChIKey is YOYLBQUBFRRXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C8H10.C4H8O2.C3H6N2.C2H6/c1-3-8-6-4-5-7-9(8)2;1-2-8-6-4-3-5-7-8;1-4(6)2-3-5;1-5-3-2-4;1-2/h4-8H,3H2,1-2H3;3-7H,2H2,1H3;5H,2-3H2,1H3;5H,3H2,1H3;1-2H3.
What are the key properties of ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile?
ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile has a molecular weight of 417.64 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;2-ethyl-1-methyl-2H-pyridine;4-hydroxybutan-2-one;2-(methylamino)acetonitrile is sourced from PubChem (CID 142191488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).