(E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine

C15H19N3 — CID 145333985

IUPAC(E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine
SMILES[H]/N=C/C=C(C=C)/C(C)=N\C(=C)C1=CC=NCCC1
InChIInChI=1S/C15H19N3/c1-4-14(7-9-16)12(2)18-13(3)15-6-5-10-17-11-8-15/h4,7-9,11,16H,1,3,5-6,10H2,2H3/b14-7+,16-9+,18-12+
InChIKeyLKNNQWBMSRYYNQ-VSEAZFGMSA-N
MW241.34 g/mol
LogP3.51
Rot. Bonds5

About (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine

(E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine (PubChem CID 145333985) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine.

Molecular Properties

Compound Name(E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine
PubChem CID145333985
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name(E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine
SMILES[H]/N=C/C=C(C=C)/C(C)=N\C(=C)C1=CC=NCCC1
InChIInChI=1S/C15H19N3/c1-4-14(7-9-16)12(2)18-13(3)15-6-5-10-17-11-8-15/h4,7-9,11,16H,1,3,5-6,10H2,2H3/b14-7+,16-9+,18-12+
InChIKeyLKNNQWBMSRYYNQ-VSEAZFGMSA-N
XLogP3.51
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine?
The IUPAC name of (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine (CID 145333985) is (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine.
What is the SMILES notation for (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine?
The canonical SMILES for (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine is [H]/N=C/C=C(C=C)/C(C)=N\C(=C)C1=CC=NCCC1.
What is the InChIKey of (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine?
The InChIKey is LKNNQWBMSRYYNQ-VSEAZFGMSA-N. The full InChI is InChI=1S/C15H19N3/c1-4-14(7-9-16)12(2)18-13(3)15-6-5-10-17-11-8-15/h4,7-9,11,16H,1,3,5-6,10H2,2H3/b14-7+,16-9+,18-12+.
What are the key properties of (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine?
(E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine has a molecular weight of 241.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine is sourced from PubChem (CID 145333985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).