4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one

C22H26N2O — CID 44169938

IUPAC4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one
SMILESCC1=CC=CC=C1CN2CCN(CCC2=O)C/C=C/C3=CC=CC=C3
InChIInChI=1S/C22H26N2O/c1-19-8-5-6-12-21(19)18-24-17-16-23(15-13-22(24)25)14-7-11-20-9-3-2-4-10-20/h2-12H,13-18H2,1H3/b11-7+
InChIKeyQTSBIRTZIDCKKC-YRNVUSSQSA-N
MW334.50 g/mol
LogP3.50
Rot. Bonds5

About 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one

4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one (PubChem CID 44169938) has the molecular formula C22H26N2O and a molecular weight of 334.50 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one
PubChem CID44169938
Molecular FormulaC22H26N2O
Molecular Weight334.50 g/mol
Exact Mass334.20
IUPAC Name4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one
SMILESCC1=CC=CC=C1CN2CCN(CCC2=O)C/C=C/C3=CC=CC=C3
InChIInChI=1S/C22H26N2O/c1-19-8-5-6-12-21(19)18-24-17-16-23(15-13-22(24)25)14-7-11-20-9-3-2-4-10-20/h2-12H,13-18H2,1H3/b11-7+
InChIKeyQTSBIRTZIDCKKC-YRNVUSSQSA-N
XLogP3.50
TPSA23.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity441

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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N-(1-Benzyl-4-piperidyl)-N-benzylpropanamide
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N-benzyl-N-methyl-3-phenylpropanamide
CID 670103
1,4-Bis(2-methylbenzoyl)-1,4-diazepane
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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one (CID 44169938) is 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one is CC1=CC=CC=C1CN2CCN(CCC2=O)C/C=C/C3=CC=CC=C3.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one?
The InChIKey is QTSBIRTZIDCKKC-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H26N2O/c1-19-8-5-6-12-21(19)18-24-17-16-23(15-13-22(24)25)14-7-11-20-9-3-2-4-10-20/h2-12H,13-18H2,1H3/b11-7+.
What are the key properties of 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one?
4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one has a molecular weight of 334.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one is sourced from PubChem (CID 44169938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).