1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane

C13H22N2 — CID 143993533

IUPAC1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane
SMILESC=C(C)/C=C\C(=C/C)N1CCCNCC1
InChIInChI=1S/C13H22N2/c1-4-13(7-6-12(2)3)15-10-5-8-14-9-11-15/h4,6-7,14H,2,5,8-11H2,1,3H3/b7-6-,13-4+
InChIKeyMMQOFRFDBKVFQF-UCPAGOOESA-N
MW206.33 g/mol
LogP2.32
Rot. Bonds3

About 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane

1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane (PubChem CID 143993533) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane
PubChem CID143993533
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane
SMILESC=C(C)/C=C\C(=C/C)N1CCCNCC1
InChIInChI=1S/C13H22N2/c1-4-13(7-6-12(2)3)15-10-5-8-14-9-11-15/h4,6-7,14H,2,5,8-11H2,1,3H3/b7-6-,13-4+
InChIKeyMMQOFRFDBKVFQF-UCPAGOOESA-N
XLogP2.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium
CID 163435416
4-Fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine
CID 143483003
10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepine
CID 163435417
1-Methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine
CID 67264034
2,3,4,5,6a,7-hexahydro-1H-[1,4]diazepino[1,2-a]indole
CID 68137099
2,3,4,5,6a,7-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 69959137
1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine
CID 88910974
5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine
CID 89171179
N-ethyl-5-(ethylaminomethyl)cyclopenta-1,4-dien-1-amine
CID 89205989
N',N'-dimethyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethane-1,2-diamine
CID 89318104
N',N'-diethyl-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]ethane-1,2-diamine
CID 89337015
5,6-Di(propan-2-ylidene)-1,4-diazepane
CID 90244237

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane?
The IUPAC name of 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane (CID 143993533) is 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane is C=C(C)/C=C\C(=C/C)N1CCCNCC1.
What is the InChIKey of 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane?
The InChIKey is MMQOFRFDBKVFQF-UCPAGOOESA-N. The full InChI is InChI=1S/C13H22N2/c1-4-13(7-6-12(2)3)15-10-5-8-14-9-11-15/h4,6-7,14H,2,5,8-11H2,1,3H3/b7-6-,13-4+.
What are the key properties of 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane?
1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane has a molecular weight of 206.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane is sourced from PubChem (CID 143993533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).