(1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine

C10H17IN4 — CID 134406528

IUPAC(1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine
SMILESC=N/C(I)=C\C=C(/N)N1CCN(C)CC1
InChIInChI=1S/C10H17IN4/c1-13-9(11)3-4-10(12)15-7-5-14(2)6-8-15/h3-4H,1,5-8,12H2,2H3/b9-3-,10-4+
InChIKeyHNEIRPUBRUVWLF-INWPEIIHSA-N
MW320.18 g/mol
LogP1.01
Rot. Bonds3

About (1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine

(1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine (PubChem CID 134406528) has the molecular formula C10H17IN4 and a molecular weight of 320.18 g/mol. Its IUPAC name is (1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine
PubChem CID134406528
Molecular FormulaC10H17IN4
Molecular Weight320.18 g/mol
Exact Mass320.05
IUPAC Name(1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine
SMILESC=N/C(I)=C\C=C(/N)N1CCN(C)CC1
InChIInChI=1S/C10H17IN4/c1-13-9(11)3-4-10(12)15-7-5-14(2)6-8-15/h3-4H,1,5-8,12H2,2H3/b9-3-,10-4+
InChIKeyHNEIRPUBRUVWLF-INWPEIIHSA-N
XLogP1.01
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine (CID 134406528) is (1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine is C=N/C(I)=C\C=C(/N)N1CCN(C)CC1.
What is the InChIKey of (1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine?
The InChIKey is HNEIRPUBRUVWLF-INWPEIIHSA-N. The full InChI is InChI=1S/C10H17IN4/c1-13-9(11)3-4-10(12)15-7-5-14(2)6-8-15/h3-4H,1,5-8,12H2,2H3/b9-3-,10-4+.
What are the key properties of (1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine?
(1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine has a molecular weight of 320.18 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-iodo-4-(methylideneamino)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine is sourced from PubChem (CID 134406528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).