1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione

C27H28N2O2 — CID 11971389

IUPAC1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
SMILESCCC1(c2ccccc2)C(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C27H28N2O2/c1-2-27(24-16-10-5-11-17-24)25(30)28(20-22-12-6-3-7-13-22)18-19-29(26(27)31)21-23-14-8-4-9-15-23/h3-17H,2,18-21H2,1H3
InChIKeyYJIYTQJSJQCEFS-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.41
Rot. Bonds6

About 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione

1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione (PubChem CID 11971389) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione.

Molecular Properties

Compound Name1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
PubChem CID11971389
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
SMILESCCC1(c2ccccc2)C(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C27H28N2O2/c1-2-27(24-16-10-5-11-17-24)25(30)28(20-22-12-6-3-7-13-22)18-19-29(26(27)31)21-23-14-8-4-9-15-23/h3-17H,2,18-21H2,1H3
InChIKeyYJIYTQJSJQCEFS-UHFFFAOYSA-N
XLogP4.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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2-benzyl-8-ethyl-2-azaspiro[4.5]decan-1-one
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1-benzyl-4-methylpiperazine-2,3-dione;ethane
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1,3-diethyl-3-phenylazetidin-2-one
CID 137321499
4-benzyl-1-ethylpiperazin-2-one;ethane
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(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 548425
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
(3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one
CID 166542989

Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione?
The IUPAC name of 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione (CID 11971389) is 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione.
What is the SMILES notation for 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione?
The canonical SMILES for 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione is CCC1(c2ccccc2)C(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione?
The InChIKey is YJIYTQJSJQCEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-2-27(24-16-10-5-11-17-24)25(30)28(20-22-12-6-3-7-13-22)18-19-29(26(27)31)21-23-14-8-4-9-15-23/h3-17H,2,18-21H2,1H3.
What are the key properties of 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione?
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione has a molecular weight of 412.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione is sourced from PubChem (CID 11971389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).