5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine

C21H21NO — CID 144595395

IUPAC5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine
SMILESCC/C=C/C1=C(OC)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H21NO/c1-3-4-12-18-17-13-8-9-14-19(17)21(22-15-20(18)23-2)16-10-6-5-7-11-16/h4-14H,3,15H2,1-2H3/b12-4+
InChIKeyCMYORUSLHWDNTG-UUILKARUSA-N
MW303.41 g/mol
LogP4.86
Rot. Bonds4

About 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine

5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine (PubChem CID 144595395) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine
PubChem CID144595395
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine
SMILESCC/C=C/C1=C(OC)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H21NO/c1-3-4-12-18-17-13-8-9-14-19(17)21(22-15-20(18)23-2)16-10-6-5-7-11-16/h4-14H,3,15H2,1-2H3/b12-4+
InChIKeyCMYORUSLHWDNTG-UUILKARUSA-N
XLogP4.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine?
The IUPAC name of 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine (CID 144595395) is 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine.
What is the SMILES notation for 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine?
The canonical SMILES for 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine is CC/C=C/C1=C(OC)CN=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine?
The InChIKey is CMYORUSLHWDNTG-UUILKARUSA-N. The full InChI is InChI=1S/C21H21NO/c1-3-4-12-18-17-13-8-9-14-19(17)21(22-15-20(18)23-2)16-10-6-5-7-11-16/h4-14H,3,15H2,1-2H3/b12-4+.
What are the key properties of 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine?
5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine has a molecular weight of 303.41 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-4-methoxy-1-phenyl-3H-2-benzazepine is sourced from PubChem (CID 144595395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).