[(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate

C14H24N4O2 — CID 14701666

IUPAC[(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC=C/C(=C\CCCN=[N+]=[N-])OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C14H24N4O2/c1-6-13(9-7-8-10-16-17-15)20-14(19)18(11(2)3)12(4)5/h6,9,11-12H,1,7-8,10H2,2-5H3/b13-9+
InChIKeyJTWKTKOTKCLZRZ-UKTHLTGXSA-N
MW280.37 g/mol
LogP4.40
Rot. Bonds8

About [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate

[(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 14701666) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
PubChem CID14701666
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name[(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC=C/C(=C\CCCN=[N+]=[N-])OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C14H24N4O2/c1-6-13(9-7-8-10-16-17-15)20-14(19)18(11(2)3)12(4)5/h6,9,11-12H,1,7-8,10H2,2-5H3/b13-9+
InChIKeyJTWKTKOTKCLZRZ-UKTHLTGXSA-N
XLogP4.40
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate (CID 14701666) is [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate is C=C/C(=C\CCCN=[N+]=[N-])OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is JTWKTKOTKCLZRZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-6-13(9-7-8-10-16-17-15)20-14(19)18(11(2)3)12(4)5/h6,9,11-12H,1,7-8,10H2,2-5H3/b13-9+.
What are the key properties of [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate?
[(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 280.37 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-7-azidohepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 14701666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).