ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate

C17H23ClN4O3 — CID 145006177

IUPACethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate
SMILES[H]/N=C(OCC)/C(Cl)=C(\N)C(=O)Nc1ccc([C@H]2CNC[C@@H](C)O2)cc1
InChIInChI=1S/C17H23ClN4O3/c1-3-24-16(20)14(18)15(19)17(23)22-12-6-4-11(5-7-12)13-9-21-8-10(2)25-13/h4-7,10,13,20-21H,3,8-9,19H2,1-2H3,(H,22,23)/b15-14+,20-16-/t10-,13-/m1/s1
InChIKeyBTIWFJGEXHFEML-JGDVCFNGSA-N
MW366.85 g/mol
LogP2.10
Rot. Bonds5

About ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate

ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate (PubChem CID 145006177) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate
PubChem CID145006177
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Nameethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate
SMILES[H]/N=C(OCC)/C(Cl)=C(\N)C(=O)Nc1ccc([C@H]2CNC[C@@H](C)O2)cc1
InChIInChI=1S/C17H23ClN4O3/c1-3-24-16(20)14(18)15(19)17(23)22-12-6-4-11(5-7-12)13-9-21-8-10(2)25-13/h4-7,10,13,20-21H,3,8-9,19H2,1-2H3,(H,22,23)/b15-14+,20-16-/t10-,13-/m1/s1
InChIKeyBTIWFJGEXHFEML-JGDVCFNGSA-N
XLogP2.10
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate?
The IUPAC name of ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate (CID 145006177) is ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate.
What is the SMILES notation for ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate?
The canonical SMILES for ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate is [H]/N=C(OCC)/C(Cl)=C(\N)C(=O)Nc1ccc([C@H]2CNC[C@@H](C)O2)cc1.
What is the InChIKey of ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate?
The InChIKey is BTIWFJGEXHFEML-JGDVCFNGSA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-3-24-16(20)14(18)15(19)17(23)22-12-6-4-11(5-7-12)13-9-21-8-10(2)25-13/h4-7,10,13,20-21H,3,8-9,19H2,1-2H3,(H,22,23)/b15-14+,20-16-/t10-,13-/m1/s1.
What are the key properties of ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate?
ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate has a molecular weight of 366.85 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-chloro-4-[4-[(2S,6R)-6-methylmorpholin-2-yl]anilino]-4-oxobut-2-enimidate is sourced from PubChem (CID 145006177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).