(1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine

C9H17IN4 — CID 134406721

IUPAC(1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine
SMILESCN/C(I)=C\C=C(/N)N1CCNCC1
InChIInChI=1S/C9H17IN4/c1-12-8(10)2-3-9(11)14-6-4-13-5-7-14/h2-3,12-13H,4-7,11H2,1H3/b8-2-,9-3+
InChIKeyNDQYTMQEIYCWTA-GPBXNHIQSA-N
MW308.17 g/mol
LogP0.19
Rot. Bonds3

About (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine

(1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine (PubChem CID 134406721) has the molecular formula C9H17IN4 and a molecular weight of 308.17 g/mol. Its IUPAC name is (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine
PubChem CID134406721
Molecular FormulaC9H17IN4
Molecular Weight308.17 g/mol
Exact Mass308.05
IUPAC Name(1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine
SMILESCN/C(I)=C\C=C(/N)N1CCNCC1
InChIInChI=1S/C9H17IN4/c1-12-8(10)2-3-9(11)14-6-4-13-5-7-14/h2-3,12-13H,4-7,11H2,1H3/b8-2-,9-3+
InChIKeyNDQYTMQEIYCWTA-GPBXNHIQSA-N
XLogP0.19
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine (CID 134406721) is (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine is CN/C(I)=C\C=C(/N)N1CCNCC1.
What is the InChIKey of (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine?
The InChIKey is NDQYTMQEIYCWTA-GPBXNHIQSA-N. The full InChI is InChI=1S/C9H17IN4/c1-12-8(10)2-3-9(11)14-6-4-13-5-7-14/h2-3,12-13H,4-7,11H2,1H3/b8-2-,9-3+.
What are the key properties of (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine?
(1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine has a molecular weight of 308.17 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-iodo-N'-methyl-1-piperazin-1-ylbuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 134406721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).