1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane

C14H26N2 — CID 174283755

IUPAC1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane
SMILESC=CC/C(=C\CCC)N1CCCN(C)CC1
InChIInChI=1S/C14H26N2/c1-4-6-9-14(8-5-2)16-11-7-10-15(3)12-13-16/h5,9H,2,4,6-8,10-13H2,1,3H3/b14-9+
InChIKeyCDBBZIAYVMYCCW-NTEUORMPSA-N
MW222.38 g/mol
LogP2.88
Rot. Bonds5

About 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane

1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane (PubChem CID 174283755) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane
PubChem CID174283755
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane
SMILESC=CC/C(=C\CCC)N1CCCN(C)CC1
InChIInChI=1S/C14H26N2/c1-4-6-9-14(8-5-2)16-11-7-10-15(3)12-13-16/h5,9H,2,4,6-8,10-13H2,1,3H3/b14-9+
InChIKeyCDBBZIAYVMYCCW-NTEUORMPSA-N
XLogP2.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
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 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane (CID 174283755) is 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane is C=CC/C(=C\CCC)N1CCCN(C)CC1.
What is the InChIKey of 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane?
The InChIKey is CDBBZIAYVMYCCW-NTEUORMPSA-N. The full InChI is InChI=1S/C14H26N2/c1-4-6-9-14(8-5-2)16-11-7-10-15(3)12-13-16/h5,9H,2,4,6-8,10-13H2,1,3H3/b14-9+.
What are the key properties of 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane?
1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane has a molecular weight of 222.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4E)-octa-1,4-dien-4-yl]-1,4-diazepane is sourced from PubChem (CID 174283755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).