N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine

C17H28N2 — CID 123731155

IUPACN-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine
SMILESC/C=C\C1=C(C)C(CC)C/C(=N\C(C)(C)C)C(C)=N1
InChIInChI=1S/C17H28N2/c1-8-10-15-12(3)14(9-2)11-16(13(4)18-15)19-17(5,6)7/h8,10,14H,9,11H2,1-7H3/b10-8-,19-16+
InChIKeyZJNPFBHVIMDHLZ-GHEIZMQMSA-N
MW260.43 g/mol
LogP4.97
Rot. Bonds2

About N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine

N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine (PubChem CID 123731155) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine.

Molecular Properties

Compound NameN-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine
PubChem CID123731155
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC NameN-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine
SMILESC/C=C\C1=C(C)C(CC)C/C(=N\C(C)(C)C)C(C)=N1
InChIInChI=1S/C17H28N2/c1-8-10-15-12(3)14(9-2)11-16(13(4)18-15)19-17(5,6)7/h8,10,14H,9,11H2,1-7H3/b10-8-,19-16+
InChIKeyZJNPFBHVIMDHLZ-GHEIZMQMSA-N
XLogP4.97
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine
CID 91372726
N-heptalen-1-yl-10aH-heptalen-1-imine
CID 91515383
3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene
CID 91595142
N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine
CID 123167041
(Z,5E)-5-ethylidene-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-8-methylnon-2-en-4-imine
CID 129215166
(Z)-N-[(4E)-4-ethenyl-5-ethyl-2,6-dimethylhepta-2,4-dien-3-yl]-2-methylnon-7-en-4-imine
CID 132094818
(6E,8Z)-3-ethyl-6,7-dimethyl-N-prop-1-en-2-yldeca-6,8-dien-5-imine
CID 134293805
1-(4-methylcyclohexa-1,5-dien-1-yl)-N-(3-propylhex-2-en-2-yl)ethanimine
CID 134580735
7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine
CID 138567401
2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine
CID 138668494
N-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-2-prop-1-en-2-ylcyclopenten-1-yl]-1-(3-methylcyclohexa-2,4-dien-1-yl)ethanimine
CID 146246044
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N,2,4-trimethylpent-4-en-1-imine
CID 156516997

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine?
The IUPAC name of N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine (CID 123731155) is N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine.
What is the SMILES notation for N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine?
The canonical SMILES for N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine is C/C=C\C1=C(C)C(CC)C/C(=N\C(C)(C)C)C(C)=N1.
What is the InChIKey of N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine?
The InChIKey is ZJNPFBHVIMDHLZ-GHEIZMQMSA-N. The full InChI is InChI=1S/C17H28N2/c1-8-10-15-12(3)14(9-2)11-16(13(4)18-15)19-17(5,6)7/h8,10,14H,9,11H2,1-7H3/b10-8-,19-16+.
What are the key properties of N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine?
N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine has a molecular weight of 260.43 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine is sourced from PubChem (CID 123731155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).