(E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine

C27H42N4 — CID 145324460

IUPAC(E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine
SMILES[H]/N=C(C(=C\C)\C=C(\Cn1ccc(=C/C)/c1=C\C=C/CCC)C(C)CC)/N1CCNCC1
InChIInChI=1S/C27H42N4/c1-6-10-11-12-13-26-23(8-3)14-17-31(26)21-25(22(5)7-2)20-24(9-4)27(28)30-18-15-29-16-19-30/h8-9,11-14,17,20,22,28-29H,6-7,10,15-16,18-19,21H2,1-5H3/b12-11-,23-8-,24-9+,25-20-,26-13+,28-27+
InChIKeyLJDLAPDMQIUYRM-VCRHFQFISA-N
MW422.66 g/mol
LogP4.23
Rot. Bonds9

About (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine

(E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine (PubChem CID 145324460) has the molecular formula C27H42N4 and a molecular weight of 422.66 g/mol. Its IUPAC name is (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine.

Molecular Properties

Compound Name(E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine
PubChem CID145324460
Molecular FormulaC27H42N4
Molecular Weight422.66 g/mol
Exact Mass422.34
IUPAC Name(E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine
SMILES[H]/N=C(C(=C\C)\C=C(\Cn1ccc(=C/C)/c1=C\C=C/CCC)C(C)CC)/N1CCNCC1
InChIInChI=1S/C27H42N4/c1-6-10-11-12-13-26-23(8-3)14-17-31(26)21-25(22(5)7-2)20-24(9-4)27(28)30-18-15-29-16-19-30/h8-9,11-14,17,20,22,28-29H,6-7,10,15-16,18-19,21H2,1-5H3/b12-11-,23-8-,24-9+,25-20-,26-13+,28-27+
InChIKeyLJDLAPDMQIUYRM-VCRHFQFISA-N
XLogP4.23
TPSA44.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine with MolForge

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Related Compounds

(Z)-1-piperazin-1-ylhex-2-en-1-imine
CID 176921342
(2E)-2-[(3Z)-3-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine
CID 129229788
N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide
CID 129238758
(E)-3,5-dimethyl-1-piperazin-1-ylhex-2-en-1-imine;ethane
CID 166128167
(E)-3-piperazin-1-ylbut-2-en-1-imine
CID 142245533
1-[(Z)-1-cyclopropylidene-5,6-bis(ethenyl)-2-methylnon-5-enyl]piperazine
CID 143629797
[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane
CID 145324094
2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride
CID 68787392
2-piperazin-1-ylbutanimidamide
CID 54261988
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine
CID 171305376
1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one
CID 82030508
2-methyl-1,3-di(piperazin-1-yl)propan-1-one
CID 82511421

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine?
The IUPAC name of (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine (CID 145324460) is (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine.
What is the SMILES notation for (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine?
The canonical SMILES for (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine is [H]/N=C(C(=C\C)\C=C(\Cn1ccc(=C/C)/c1=C\C=C/CCC)C(C)CC)/N1CCNCC1.
What is the InChIKey of (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine?
The InChIKey is LJDLAPDMQIUYRM-VCRHFQFISA-N. The full InChI is InChI=1S/C27H42N4/c1-6-10-11-12-13-26-23(8-3)14-17-31(26)21-25(22(5)7-2)20-24(9-4)27(28)30-18-15-29-16-19-30/h8-9,11-14,17,20,22,28-29H,6-7,10,15-16,18-19,21H2,1-5H3/b12-11-,23-8-,24-9+,25-20-,26-13+,28-27+.
What are the key properties of (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine?
(E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine has a molecular weight of 422.66 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine is sourced from PubChem (CID 145324460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).