1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione

C24H28N2O3 — CID 108545552

IUPAC1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N2O3/c1-19-8-10-21(11-9-19)22(27)12-13-23(28)25-14-5-15-26(17-16-25)24(29)18-20-6-3-2-4-7-20/h2-4,6-11H,5,12-18H2,1H3
InChIKeyUUNMTRAZNZFFIM-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.26
Rot. Bonds6

About 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione

1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione (PubChem CID 108545552) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
PubChem CID108545552
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N2O3/c1-19-8-10-21(11-9-19)22(27)12-13-23(28)25-14-5-15-26(17-16-25)24(29)18-20-6-3-2-4-7-20/h2-4,6-11H,5,12-18H2,1H3
InChIKeyUUNMTRAZNZFFIM-UHFFFAOYSA-N
XLogP3.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546051
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108544711
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696
1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168142
1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione (CID 108545552) is 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The InChIKey is UUNMTRAZNZFFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-19-8-10-21(11-9-19)22(27)12-13-23(28)25-14-5-15-26(17-16-25)24(29)18-20-6-3-2-4-7-20/h2-4,6-11H,5,12-18H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione?
1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione has a molecular weight of 392.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione is sourced from PubChem (CID 108545552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).