(E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide

C13H25N3O — CID 145196932

IUPAC(E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCCN1CCN(C/C=C/C(=O)NC(C)C)CC1
InChIInChI=1S/C13H25N3O/c1-4-15-8-10-16(11-9-15)7-5-6-13(17)14-12(2)3/h5-6,12H,4,7-11H2,1-3H3,(H,14,17)/b6-5+
InChIKeyNOFRGUQPGHVHEC-AATRIKPKSA-N
MW239.36 g/mol
LogP0.70
Rot. Bonds5

About (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide

(E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide (PubChem CID 145196932) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide
PubChem CID145196932
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name(E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCCN1CCN(C/C=C/C(=O)NC(C)C)CC1
InChIInChI=1S/C13H25N3O/c1-4-15-8-10-16(11-9-15)7-5-6-13(17)14-12(2)3/h5-6,12H,4,7-11H2,1-3H3,(H,14,17)/b6-5+
InChIKeyNOFRGUQPGHVHEC-AATRIKPKSA-N
XLogP0.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride
CID 138617521
(E)-N-(3-methylbutan-2-yl)-4-morpholin-4-ylbut-2-enamide
CID 177013069
(E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide
CID 129276169
(E)-6-(azetidin-1-yl)-2-methylhex-4-en-3-one;(E)-4-(azetidin-1-yl)-N-propan-2-ylbut-2-enamide;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one;(E)-2-methyl-6-piperidin-1-ylhex-4-en-3-one;(E)-2-methyl-6-pyrrolidin-1-ylhex-4-en-3-one;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-4-piperidin-1-yl-N-propan-2-ylbut-2-enamide;(E)-N-propan-2-yl-4-pyrrolidin-1-ylbut-2-enamide
CID 163845991
N-tert-butyl-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
CID 123993232
(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one
CID 146188205
(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
CID 162375538
propane;(E)-N-propan-2-ylbut-2-enamide
CID 177014610
(E)-4-(4-hydroxy-4-methylpiperidin-1-yl)-N-methylbut-2-enamide
CID 170331875
2-(1-ethylpiperidin-4-yl)-N-propan-2-ylacetamide
CID 177202345
2-(4-ethylpiperazin-1-yl)-N-methylpropanamide
CID 75790691
6-iodo-N-propan-2-ylhex-2-enamide
CID 139665458

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide (CID 145196932) is (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide is CCN1CCN(C/C=C/C(=O)NC(C)C)CC1.
What is the InChIKey of (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
The InChIKey is NOFRGUQPGHVHEC-AATRIKPKSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-15-8-10-16(11-9-15)7-5-6-13(17)14-12(2)3/h5-6,12H,4,7-11H2,1-3H3,(H,14,17)/b6-5+.
What are the key properties of (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
(E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide has a molecular weight of 239.36 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 145196932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).