(2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile

C17H28N2O3 — CID 139502929

IUPAC(2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCCN(C/C=C(\C#N)C(=O)C(C)(C)C)C[C@@H]1OCCO[C@@H]1C
InChIInChI=1S/C17H28N2O3/c1-6-19(12-15-13(2)21-9-10-22-15)8-7-14(11-18)16(20)17(3,4)5/h7,13,15H,6,8-10,12H2,1-5H3/b14-7+/t13-,15+/m1/s1
InChIKeyYDUUIMNPPFNMPB-ZIMXLHHISA-N
MW308.42 g/mol
LogP2.18
Rot. Bonds6

About (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 139502929) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID139502929
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name(2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCCN(C/C=C(\C#N)C(=O)C(C)(C)C)C[C@@H]1OCCO[C@@H]1C
InChIInChI=1S/C17H28N2O3/c1-6-19(12-15-13(2)21-9-10-22-15)8-7-14(11-18)16(20)17(3,4)5/h7,13,15H,6,8-10,12H2,1-5H3/b14-7+/t13-,15+/m1/s1
InChIKeyYDUUIMNPPFNMPB-ZIMXLHHISA-N
XLogP2.18
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 139502929) is (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile is CCN(C/C=C(\C#N)C(=O)C(C)(C)C)C[C@@H]1OCCO[C@@H]1C.
What is the InChIKey of (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is YDUUIMNPPFNMPB-ZIMXLHHISA-N. The full InChI is InChI=1S/C17H28N2O3/c1-6-19(12-15-13(2)21-9-10-22-15)8-7-14(11-18)16(20)17(3,4)5/h7,13,15H,6,8-10,12H2,1-5H3/b14-7+/t13-,15+/m1/s1.
What are the key properties of (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 308.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]ethylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 139502929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).