(Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one

C18H34N4O3 — CID 143120710

IUPAC(Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one
SMILESCN/C(=C\OCCN1CCOCC1)CC(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C18H34N4O3/c1-16(2)21-4-6-22(7-5-21)18(23)14-17(19-3)15-25-13-10-20-8-11-24-12-9-20/h15-16,19H,4-14H2,1-3H3/b17-15-
InChIKeyUMHGFQKOHNULGA-ICFOKQHNSA-N
MW354.50 g/mol
LogP0.34
Rot. Bonds8

About (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one

(Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one (PubChem CID 143120710) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name(Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one
PubChem CID143120710
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Name(Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one
SMILESCN/C(=C\OCCN1CCOCC1)CC(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C18H34N4O3/c1-16(2)21-4-6-22(7-5-21)18(23)14-17(19-3)15-25-13-10-20-8-11-24-12-9-20/h15-16,19H,4-14H2,1-3H3/b17-15-
InChIKeyUMHGFQKOHNULGA-ICFOKQHNSA-N
XLogP0.34
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one?
The IUPAC name of (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one (CID 143120710) is (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one.
What is the SMILES notation for (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one?
The canonical SMILES for (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one is CN/C(=C\OCCN1CCOCC1)CC(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one?
The InChIKey is UMHGFQKOHNULGA-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H34N4O3/c1-16(2)21-4-6-22(7-5-21)18(23)14-17(19-3)15-25-13-10-20-8-11-24-12-9-20/h15-16,19H,4-14H2,1-3H3/b17-15-.
What are the key properties of (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one?
(Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one has a molecular weight of 354.50 g/mol, XLogP of 0.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one is sourced from PubChem (CID 143120710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).