N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine

C18H28N2 — CID 90804107

IUPACN-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine
SMILESC=C/C(C)=N/C1=CC(CCCCCC)=NCC(CC)=C1
InChIInChI=1S/C18H28N2/c1-5-8-9-10-11-17-13-18(20-15(4)6-2)12-16(7-3)14-19-17/h6,12-13H,2,5,7-11,14H2,1,3-4H3/b20-15+
InChIKeyFCRWWSVRCQZDRP-HMMYKYKNSA-N
MW272.44 g/mol
LogP5.28
Rot. Bonds8

About N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine

N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine (PubChem CID 90804107) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine.

Molecular Properties

Compound NameN-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine
PubChem CID90804107
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine
SMILESC=C/C(C)=N/C1=CC(CCCCCC)=NCC(CC)=C1
InChIInChI=1S/C18H28N2/c1-5-8-9-10-11-17-13-18(20-15(4)6-2)12-16(7-3)14-19-17/h6,12-13H,2,5,7-11,14H2,1,3-4H3/b20-15+
InChIKeyFCRWWSVRCQZDRP-HMMYKYKNSA-N
XLogP5.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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(3E)-3-but-3-enylidene-4,6,9-trimethyl-2,5-diazabicyclo[5.5.0]dodeca-1,4,6,9,11-pentaene
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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine?
The IUPAC name of N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine (CID 90804107) is N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine.
What is the SMILES notation for N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine?
The canonical SMILES for N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine is C=C/C(C)=N/C1=CC(CCCCCC)=NCC(CC)=C1.
What is the InChIKey of N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine?
The InChIKey is FCRWWSVRCQZDRP-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H28N2/c1-5-8-9-10-11-17-13-18(20-15(4)6-2)12-16(7-3)14-19-17/h6,12-13H,2,5,7-11,14H2,1,3-4H3/b20-15+.
What are the key properties of N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine?
N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine has a molecular weight of 272.44 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine is sourced from PubChem (CID 90804107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).