(E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide

C11H20IN3O2 — CID 118033988

IUPAC(E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide
SMILESCOCCN1CCN(C/C=C/C(=O)NI)CC1
InChIInChI=1S/C11H20IN3O2/c1-17-10-9-15-7-5-14(6-8-15)4-2-3-11(16)13-12/h2-3H,4-10H2,1H3,(H,13,16)/b3-2+
InChIKeyAIVDQHQBVCJFHD-NSCUHMNNSA-N
MW353.20 g/mol
LogP0.27
Rot. Bonds6

About (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide

(E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide (PubChem CID 118033988) has the molecular formula C11H20IN3O2 and a molecular weight of 353.20 g/mol. Its IUPAC name is (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide
PubChem CID118033988
Molecular FormulaC11H20IN3O2
Molecular Weight353.20 g/mol
Exact Mass353.06
IUPAC Name(E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide
SMILESCOCCN1CCN(C/C=C/C(=O)NI)CC1
InChIInChI=1S/C11H20IN3O2/c1-17-10-9-15-7-5-14(6-8-15)4-2-3-11(16)13-12/h2-3H,4-10H2,1H3,(H,13,16)/b3-2+
InChIKeyAIVDQHQBVCJFHD-NSCUHMNNSA-N
XLogP0.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 89242760
4-Fluoro-4-morpholin-4-ylbut-2-enamide
CID 174765550
(E)-4-morpholin-4-ylbut-2-enamide
CID 17897632
(E)-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 17903637
4-Morpholin-4-ylbut-2-enamide
CID 53733694
(E)-N-tert-butyl-4-morpholin-4-ylbut-2-enamide
CID 90066116
(E)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbut-2-enamide
CID 90066329
N-methyl-4-morpholin-4-ylbut-2-enamide
CID 90934909
(E)-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 118024458
(E)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methylbut-2-enamide
CID 118034007
(E)-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide
CID 122536663
4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbut-2-enamide
CID 123353103

Frequently Asked Questions

What is the IUPAC name of (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide (CID 118033988) is (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide is COCCN1CCN(C/C=C/C(=O)NI)CC1.
What is the InChIKey of (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide?
The InChIKey is AIVDQHQBVCJFHD-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H20IN3O2/c1-17-10-9-15-7-5-14(6-8-15)4-2-3-11(16)13-12/h2-3H,4-10H2,1H3,(H,13,16)/b3-2+.
What are the key properties of (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide?
(E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide has a molecular weight of 353.20 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-iodo-4-[4-(2-methoxyethyl)piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 118033988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).