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

C22H26N2O — CID 52944173

IUPAC4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one
SMILESCc1ccccc1CN1CCN(CC=Cc2ccccc2)CCC1=O
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
InChIKeyQTSBIRTZIDCKKC-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.74
Rot. Bonds5

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

4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one (PubChem CID 52944173) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one
PubChem CID52944173
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one
SMILESCc1ccccc1CN1CCN(CC=Cc2ccccc2)CCC1=O
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
InChIKeyQTSBIRTZIDCKKC-UHFFFAOYSA-N
XLogP3.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one (CID 52944173) is 4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one is Cc1ccccc1CN1CCN(CC=Cc2ccccc2)CCC1=O.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one?
The InChIKey is QTSBIRTZIDCKKC-UHFFFAOYSA-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.
What are the key properties of 4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one?
4-[(2-methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one has a molecular weight of 334.46 g/mol, XLogP of 3.74, 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-(3-phenylprop-2-enyl)-1,4-diazepan-5-one is sourced from PubChem (CID 52944173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).