1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine

C16H24N2 — CID 137382322

IUPAC1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine
SMILESC=CCC/C=C1/C=CC(CCN2CN(C)C2)=CC1
InChIInChI=1S/C16H24N2/c1-3-4-5-6-15-7-9-16(10-8-15)11-12-18-13-17(2)14-18/h3,6-7,9-10H,1,4-5,8,11-14H2,2H3/b15-6-
InChIKeyLRDXLCMOTJCFSV-UUASQNMZSA-N
MW244.38 g/mol
LogP3.32
Rot. Bonds6

About 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine

1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine (PubChem CID 137382322) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine.

Molecular Properties

Compound Name1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine
PubChem CID137382322
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine
SMILESC=CCC/C=C1/C=CC(CCN2CN(C)C2)=CC1
InChIInChI=1S/C16H24N2/c1-3-4-5-6-15-7-9-16(10-8-15)11-12-18-13-17(2)14-18/h3,6-7,9-10H,1,4-5,8,11-14H2,2H3/b15-6-
InChIKeyLRDXLCMOTJCFSV-UUASQNMZSA-N
XLogP3.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine?
The IUPAC name of 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine (CID 137382322) is 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine.
What is the SMILES notation for 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine?
The canonical SMILES for 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine is C=CCC/C=C1/C=CC(CCN2CN(C)C2)=CC1.
What is the InChIKey of 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine?
The InChIKey is LRDXLCMOTJCFSV-UUASQNMZSA-N. The full InChI is InChI=1S/C16H24N2/c1-3-4-5-6-15-7-9-16(10-8-15)11-12-18-13-17(2)14-18/h3,6-7,9-10H,1,4-5,8,11-14H2,2H3/b15-6-.
What are the key properties of 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine?
1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine has a molecular weight of 244.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine is sourced from PubChem (CID 137382322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).