(2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine

C14H22N2 — CID 143346283

IUPAC(2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine
SMILESC=CC1=N/C(=C/C)NCC(C)(C(=C)CC)C1
InChIInChI=1S/C14H22N2/c1-6-11(4)14(5)9-12(7-2)16-13(8-3)15-10-14/h7-8,15H,2,4,6,9-10H2,1,3,5H3/b13-8+
InChIKeyPAPDNNHVWLTJEM-MDWZMJQESA-N
MW218.34 g/mol
LogP3.44
Rot. Bonds3

About (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine

(2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine (PubChem CID 143346283) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine.

Molecular Properties

Compound Name(2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine
PubChem CID143346283
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name(2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine
SMILESC=CC1=N/C(=C/C)NCC(C)(C(=C)CC)C1
InChIInChI=1S/C14H22N2/c1-6-11(4)14(5)9-12(7-2)16-13(8-3)15-10-14/h7-8,15H,2,4,6,9-10H2,1,3,5H3/b13-8+
InChIKeyPAPDNNHVWLTJEM-MDWZMJQESA-N
XLogP3.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine?
The IUPAC name of (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine (CID 143346283) is (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine.
What is the SMILES notation for (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine?
The canonical SMILES for (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine is C=CC1=N/C(=C/C)NCC(C)(C(=C)CC)C1.
What is the InChIKey of (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine?
The InChIKey is PAPDNNHVWLTJEM-MDWZMJQESA-N. The full InChI is InChI=1S/C14H22N2/c1-6-11(4)14(5)9-12(7-2)16-13(8-3)15-10-14/h7-8,15H,2,4,6,9-10H2,1,3,5H3/b13-8+.
What are the key properties of (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine?
(2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine has a molecular weight of 218.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-but-1-en-2-yl-4-ethenyl-2-ethylidene-6-methyl-5,7-dihydro-1H-1,3-diazepine is sourced from PubChem (CID 143346283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).