7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine

C22H37N — CID 130401380

IUPAC7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine
SMILESCC1CNC(C(C)(C)C)=CC=C1/C(=C/C=C/C(C)(C)C)C(C)C
InChIInChI=1S/C22H37N/c1-16(2)18(11-10-14-21(4,5)6)19-12-13-20(22(7,8)9)23-15-17(19)3/h10-14,16-17,23H,15H2,1-9H3/b14-10+,18-11+
InChIKeyPOEWGTGBTFOIRM-HIMLSBAZSA-N
MW315.55 g/mol
LogP6.27
Rot. Bonds3

About 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine

7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine (PubChem CID 130401380) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine.

Molecular Properties

Compound Name7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine
PubChem CID130401380
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Name7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine
SMILESCC1CNC(C(C)(C)C)=CC=C1/C(=C/C=C/C(C)(C)C)C(C)C
InChIInChI=1S/C22H37N/c1-16(2)18(11-10-14-21(4,5)6)19-12-13-20(22(7,8)9)23-15-17(19)3/h10-14,16-17,23H,15H2,1-9H3/b14-10+,18-11+
InChIKeyPOEWGTGBTFOIRM-HIMLSBAZSA-N
XLogP6.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine?
The IUPAC name of 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine (CID 130401380) is 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine.
What is the SMILES notation for 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine?
The canonical SMILES for 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine is CC1CNC(C(C)(C)C)=CC=C1/C(=C/C=C/C(C)(C)C)C(C)C.
What is the InChIKey of 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine?
The InChIKey is POEWGTGBTFOIRM-HIMLSBAZSA-N. The full InChI is InChI=1S/C22H37N/c1-16(2)18(11-10-14-21(4,5)6)19-12-13-20(22(7,8)9)23-15-17(19)3/h10-14,16-17,23H,15H2,1-9H3/b14-10+,18-11+.
What are the key properties of 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine?
7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine has a molecular weight of 315.55 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-methyl-4-[(3E,5E)-2,7,7-trimethylocta-3,5-dien-3-yl]-2,3-dihydro-1H-azepine is sourced from PubChem (CID 130401380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).