benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

C20H27NO2 — CID 10638942

IUPACbenzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCCCC/C=C/C1=CCCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO2/c1-2-3-4-9-14-19-15-10-6-11-16-21(19)20(22)23-17-18-12-7-5-8-13-18/h5,7-9,12-15H,2-4,6,10-11,16-17H2,1H3/b14-9+
InChIKeyACMQWKYAJCHMPA-NTEUORMPSA-N
MW313.44 g/mol
LogP5.44
Rot. Bonds6

About benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 10638942) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID10638942
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namebenzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCCCC/C=C/C1=CCCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO2/c1-2-3-4-9-14-19-15-10-6-11-16-21(19)20(22)23-17-18-12-7-5-8-13-18/h5,7-9,12-15H,2-4,6,10-11,16-17H2,1H3/b14-9+
InChIKeyACMQWKYAJCHMPA-NTEUORMPSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 10638942) is benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is CCCC/C=C/C1=CCCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is ACMQWKYAJCHMPA-NTEUORMPSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-3-4-9-14-19-15-10-6-11-16-21(19)20(22)23-17-18-12-7-5-8-13-18/h5,7-9,12-15H,2-4,6,10-11,16-17H2,1H3/b14-9+.
What are the key properties of benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(E)-hex-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 10638942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).