1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane

C14H26N2 — CID 129253878

IUPAC1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane
SMILESC=CCC/C=C(\C)CCN1CCCNCC1
InChIInChI=1S/C14H26N2/c1-3-4-5-7-14(2)8-12-16-11-6-9-15-10-13-16/h3,7,15H,1,4-6,8-13H2,2H3/b14-7+
InChIKeyHUSSJOHCUDQPAW-VGOFMYFVSA-N
MW222.38 g/mol
LogP2.58
Rot. Bonds6

About 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane

1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane (PubChem CID 129253878) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane
PubChem CID129253878
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane
SMILESC=CCC/C=C(\C)CCN1CCCNCC1
InChIInChI=1S/C14H26N2/c1-3-4-5-7-14(2)8-12-16-11-6-9-15-10-13-16/h3,7,15H,1,4-6,8-13H2,2H3/b14-7+
InChIKeyHUSSJOHCUDQPAW-VGOFMYFVSA-N
XLogP2.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,4-diazepane
CID 44514516
1-(1,4-diazepan-1-yl)hept-6-en-2-one
CID 116565572
1-(2-methylsulfinylethyl)-1,4-diazepane
CID 84662880
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
3-(1,4-diazepan-1-yl)propanethioamide
CID 82162725
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
8-(1,4-diazepan-1-yl)octan-2-one
CID 18958812
1-[(3E)-3-methylhexa-3,5-dienyl]pyrrolidine
CID 144835688
1-oct-7-enylpiperazine
CID 67041339
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]piperazine
CID 70588103
2-(1,4-diazepan-1-yl)ethanesulfinic acid
CID 84664343
3-(1,4-diazepan-1-yl)-N-ethylpropanamide
CID 62324150

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane?
The IUPAC name of 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane (CID 129253878) is 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane?
The canonical SMILES for 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane is C=CCC/C=C(\C)CCN1CCCNCC1.
What is the InChIKey of 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane?
The InChIKey is HUSSJOHCUDQPAW-VGOFMYFVSA-N. The full InChI is InChI=1S/C14H26N2/c1-3-4-5-7-14(2)8-12-16-11-6-9-15-10-13-16/h3,7,15H,1,4-6,8-13H2,2H3/b14-7+.
What are the key properties of 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane?
1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane has a molecular weight of 222.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane is sourced from PubChem (CID 129253878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).