1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone

C13H19IN2O — CID 142187098

IUPAC1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
SMILESC/C=C(\C=C/C=C/I)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H19IN2O/c1-3-13(6-4-5-7-14)16-10-8-15(9-11-16)12(2)17/h3-7H,8-11H2,1-2H3/b6-4-,7-5+,13-3+
InChIKeyYNQIAEOCHZXSGY-PITFOQCZSA-N
MW346.21 g/mol
LogP2.56
Rot. Bonds3

About 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone

1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone (PubChem CID 142187098) has the molecular formula C13H19IN2O and a molecular weight of 346.21 g/mol. Its IUPAC name is 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
PubChem CID142187098
Molecular FormulaC13H19IN2O
Molecular Weight346.21 g/mol
Exact Mass346.05
IUPAC Name1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
SMILESC/C=C(\C=C/C=C/I)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H19IN2O/c1-3-13(6-4-5-7-14)16-10-8-15(9-11-16)12(2)17/h3-7H,8-11H2,1-2H3/b6-4-,7-5+,13-3+
InChIKeyYNQIAEOCHZXSGY-PITFOQCZSA-N
XLogP2.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone
CID 144786751
(2E,4E)-5-iodo-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 134893333
acetaldehyde;1-pyrrolidin-1-ylethanone
CID 144643682
1-(4-methylpiperazin-1-yl)ethanone
CID 550758
N-methylmethanamine;1-(4-methylpiperazin-1-yl)ethanone
CID 160870034
1-(azetidin-1-yl)ethanone
CID 14061673
1-[4-(isocyanomethyl)piperazin-1-yl]ethanone
CID 90784520
1,3-bis[(2Z,4Z)-6-methylhepta-2,4,6-trien-3-yl]imidazolidine
CID 176760810
1-(4-acetylpiperazin-1-yl)-3-(dimethylamino)propan-1-one
CID 110603330
(Z)-2-morpholin-4-ylbut-2-enal
CID 11367132
[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]azanium
CID 7023643
1-(4-tert-butylpiperazin-1-yl)ethanone
CID 20580594

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone (CID 142187098) is 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone is C/C=C(\C=C/C=C/I)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone?
The InChIKey is YNQIAEOCHZXSGY-PITFOQCZSA-N. The full InChI is InChI=1S/C13H19IN2O/c1-3-13(6-4-5-7-14)16-10-8-15(9-11-16)12(2)17/h3-7H,8-11H2,1-2H3/b6-4-,7-5+,13-3+.
What are the key properties of 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone?
1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone has a molecular weight of 346.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E,4Z,6E)-7-iodohepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142187098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).