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

C13H21N2OP — CID 142154325

IUPAC1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
SMILESC/C=C(\C=C/C=C/P)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H21N2OP/c1-3-13(6-4-5-11-17)15-9-7-14(8-10-15)12(2)16/h3-6,11H,7-10,17H2,1-2H3/b6-4-,11-5+,13-3+
InChIKeyUITIDZPCAGBNKR-PBWQKBKXSA-N
MW252.30 g/mol
LogP2.00
Rot. Bonds3

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

1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone (PubChem CID 142154325) has the molecular formula C13H21N2OP and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
PubChem CID142154325
Molecular FormulaC13H21N2OP
Molecular Weight252.30 g/mol
Exact Mass252.14
IUPAC Name1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
SMILESC/C=C(\C=C/C=C/P)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H21N2OP/c1-3-13(6-4-5-11-17)15-9-7-14(8-10-15)12(2)16/h3-6,11H,7-10,17H2,1-2H3/b6-4-,11-5+,13-3+
InChIKeyUITIDZPCAGBNKR-PBWQKBKXSA-N
XLogP2.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone (CID 142154325) is 1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone is C/C=C(\C=C/C=C/P)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone?
The InChIKey is UITIDZPCAGBNKR-PBWQKBKXSA-N. The full InChI is InChI=1S/C13H21N2OP/c1-3-13(6-4-5-11-17)15-9-7-14(8-10-15)12(2)16/h3-6,11H,7-10,17H2,1-2H3/b6-4-,11-5+,13-3+.
What are the key properties of 1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone?
1-[4-[(2E,4Z,6E)-7-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone has a molecular weight of 252.30 g/mol, XLogP of 2.00, 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-phosphanylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142154325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).