1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane

C13H24N2 — CID 143054401

IUPAC1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane
SMILESCC/C=C\C=C(/C)N1CCCN(C)CC1
InChIInChI=1S/C13H24N2/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15/h5-6,8H,4,7,9-12H2,1-3H3/b6-5-,13-8+
InChIKeyNIJFZKWSVXPWKZ-AVHOOITRSA-N
MW208.35 g/mol
LogP2.49
Rot. Bonds3

About 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane

1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane (PubChem CID 143054401) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane
PubChem CID143054401
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane
SMILESCC/C=C\C=C(/C)N1CCCN(C)CC1
InChIInChI=1S/C13H24N2/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15/h5-6,8H,4,7,9-12H2,1-3H3/b6-5-,13-8+
InChIKeyNIJFZKWSVXPWKZ-AVHOOITRSA-N
XLogP2.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-pent-2-en-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 144497301
N-ethyl-N'-[(2E,4Z)-hepta-2,4-dien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 88944990
N,N-dimethyl-3-[(2Z,6E,8Z)-2-methyl-1-azacycloundeca-2,6,8-trien-1-yl]propan-1-amine
CID 89785419
N-methyl-6-methylidene-1-[(2E)-penta-2,4-dien-2-yl]-N-propyl-2,3-dihydropyridin-5-amine
CID 117796417
N-methyl-6-methylidene-1-penta-2,4-dien-2-yl-N-propyl-2,3-dihydropyridin-5-amine
CID 123145781
N-[7-(4-methyl-1,4-diazepan-1-yl)-5-methylidenedeca-1,3,6,8-tetraen-4-yl]methanimine
CID 123166780
1-Methyl-4-(4-methylpent-2-en-3-yl)-1,4-diazepane
CID 123202734
1-(2-Ethylidenepent-3-enyl)-4-methyl-1,4-diazepane
CID 123462135
1-Cyclohexa-1,3-dien-1-yl-4-methyl-1,4-diazepane
CID 129125449
1-[(Z,2E)-2-ethylidenepent-3-enyl]-4-methyl-1,4-diazepane
CID 130183545
1-ethyl-4-[(Z,2E)-2-ethylidenepent-3-enyl]-1,4-diazepane
CID 134365028
(Z)-N,N-dimethyl-2-(1-methyl-2,3-dihydroazepin-7-yl)ethenamine
CID 134365652

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane (CID 143054401) is 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane is CC/C=C\C=C(/C)N1CCCN(C)CC1.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane?
The InChIKey is NIJFZKWSVXPWKZ-AVHOOITRSA-N. The full InChI is InChI=1S/C13H24N2/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15/h5-6,8H,4,7,9-12H2,1-3H3/b6-5-,13-8+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane?
1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane has a molecular weight of 208.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 143054401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).