4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine

C16H26N2O4 — CID 10519018

IUPAC4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine
SMILESC=C(OCC)/C(=C\[C@@H]1CCCC[C@H]1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C16H26N2O4/c1-3-22-13(2)16(17-8-10-21-11-9-17)12-14-6-4-5-7-15(14)18(19)20/h12,14-15H,2-11H2,1H3/b16-12+/t14-,15+/m0/s1
InChIKeyITNLWKXKEWWNSJ-SXVLCJDNSA-N
MW310.39 g/mol
LogP2.59
Rot. Bonds6

About 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine

4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine (PubChem CID 10519018) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine.

Molecular Properties

Compound Name4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine
PubChem CID10519018
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine
SMILESC=C(OCC)/C(=C\[C@@H]1CCCC[C@H]1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C16H26N2O4/c1-3-22-13(2)16(17-8-10-21-11-9-17)12-14-6-4-5-7-15(14)18(19)20/h12,14-15H,2-11H2,1H3/b16-12+/t14-,15+/m0/s1
InChIKeyITNLWKXKEWWNSJ-SXVLCJDNSA-N
XLogP2.59
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one
CID 102064613
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
diethyl 2-morpholin-4-ylbut-2-enedioate
CID 54498414
ethyl 2-(1,3-oxazolidin-3-yl)prop-2-enoate
CID 175273423
ethyl 4-(2-nitroethyl)piperidine-1-carboxylate
CID 151186385
2-ethenyl-1-(3-ethoxybuta-1,3-dien-2-yl)piperidine
CID 134380103
ethyl 4-morpholin-4-yl-2,4-dioxobutanoate
CID 86682312
ethyl (4S)-4-(morpholine-4-carbonyl)-1,3-oxazolidine-3-carboxylate
CID 11032564
(3-ethoxy-3-oxopropyl) morpholine-4-carboxylate
CID 118111278
ethyl 3-(9-oxa-2-azaspiro[5.5]undecan-2-yl)pyrrolidine-1-carboxylate
CID 131936680
ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate
CID 135017267
1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate
CID 122667400

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine?
The IUPAC name of 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine (CID 10519018) is 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine.
What is the SMILES notation for 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine?
The canonical SMILES for 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine is C=C(OCC)/C(=C\[C@@H]1CCCC[C@H]1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine?
The InChIKey is ITNLWKXKEWWNSJ-SXVLCJDNSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-3-22-13(2)16(17-8-10-21-11-9-17)12-14-6-4-5-7-15(14)18(19)20/h12,14-15H,2-11H2,1H3/b16-12+/t14-,15+/m0/s1.
What are the key properties of 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine?
4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine has a molecular weight of 310.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine is sourced from PubChem (CID 10519018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).