(Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one

C12H23N3O3 — CID 130180527

IUPAC(Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one
SMILESCNCC1COCCN1C(=O)/C(O)=C/C(C)NC
InChIInChI=1S/C12H23N3O3/c1-9(14-3)6-11(16)12(17)15-4-5-18-8-10(15)7-13-2/h6,9-10,13-14,16H,4-5,7-8H2,1-3H3/b11-6-
InChIKeyKPMZZOWPURFXQU-WDZFZDKYSA-N
MW257.33 g/mol
LogP-0.52
Rot. Bonds5

About (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one

(Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one (PubChem CID 130180527) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one
PubChem CID130180527
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one
SMILESCNCC1COCCN1C(=O)/C(O)=C/C(C)NC
InChIInChI=1S/C12H23N3O3/c1-9(14-3)6-11(16)12(17)15-4-5-18-8-10(15)7-13-2/h6,9-10,13-14,16H,4-5,7-8H2,1-3H3/b11-6-
InChIKeyKPMZZOWPURFXQU-WDZFZDKYSA-N
XLogP-0.52
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one?
The IUPAC name of (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one (CID 130180527) is (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one.
What is the SMILES notation for (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one?
The canonical SMILES for (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one is CNCC1COCCN1C(=O)/C(O)=C/C(C)NC.
What is the InChIKey of (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one?
The InChIKey is KPMZZOWPURFXQU-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-9(14-3)6-11(16)12(17)15-4-5-18-8-10(15)7-13-2/h6,9-10,13-14,16H,4-5,7-8H2,1-3H3/b11-6-.
What are the key properties of (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one?
(Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one has a molecular weight of 257.33 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-4-(methylamino)-1-[3-(methylaminomethyl)morpholin-4-yl]pent-2-en-1-one is sourced from PubChem (CID 130180527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).