(2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine

C14H21N3 — CID 145101583

IUPAC(2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine
SMILESC=C/C=C(C(=C)C=C)/C(=N/C)N1CCNCC1
InChIInChI=1S/C14H21N3/c1-5-7-13(12(3)6-2)14(15-4)17-10-8-16-9-11-17/h5-7,16H,1-3,8-11H2,4H3/b13-7+,15-14-
InChIKeyLUAKZINDZRFPGZ-WMJAJJCRSA-N
MW231.34 g/mol
LogP1.77
Rot. Bonds4

About (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine

(2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine (PubChem CID 145101583) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine
PubChem CID145101583
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine
SMILESC=C/C=C(C(=C)C=C)/C(=N/C)N1CCNCC1
InChIInChI=1S/C14H21N3/c1-5-7-13(12(3)6-2)14(15-4)17-10-8-16-9-11-17/h5-7,16H,1-3,8-11H2,4H3/b13-7+,15-14-
InChIKeyLUAKZINDZRFPGZ-WMJAJJCRSA-N
XLogP1.77
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4,5-dihydro-1H-imidazole
CID 20467551
2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide
CID 58856209
4-Ethyl-3-piperazin-1-ylthiazepine
CID 69491789
4-methyl-2-propyl-3a,7a-dihydro-1H-benzimidazole
CID 89098003
2-(4-methylpenta-1,3-dien-2-yl)-4,5-dihydro-1H-imidazole
CID 90077005
7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine
CID 91251223
(2Z,4Z)-2-methyl-1-piperazin-1-ylhexa-2,4-dien-1-imine
CID 118102418
2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine
CID 118186576
2-(4-methylcyclohexa-1,3-dien-1-yl)-4,5-dihydro-1H-imidazole
CID 123159780
2-prop-1-en-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 123201696
1-(4-Methyl-5,6-dimethylidene-2-pyridinyl)piperazine
CID 123234443
1-[3,4-Dimethylidene-6-(2-methylprop-1-enyl)-2-pyridinyl]piperazine
CID 126720096

Frequently Asked Questions

What is the IUPAC name of (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine?
The IUPAC name of (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine (CID 145101583) is (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine?
The canonical SMILES for (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine is C=C/C=C(C(=C)C=C)/C(=N/C)N1CCNCC1.
What is the InChIKey of (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine?
The InChIKey is LUAKZINDZRFPGZ-WMJAJJCRSA-N. The full InChI is InChI=1S/C14H21N3/c1-5-7-13(12(3)6-2)14(15-4)17-10-8-16-9-11-17/h5-7,16H,1-3,8-11H2,4H3/b13-7+,15-14-.
What are the key properties of (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine?
(2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine has a molecular weight of 231.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-buta-1,3-dien-2-yl-N-methyl-1-piperazin-1-ylpenta-2,4-dien-1-imine is sourced from PubChem (CID 145101583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).