1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione

C26H32N2O3 — CID 108546073

IUPAC1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)CCC(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N2O3/c1-20-4-8-22(9-5-20)10-14-25(30)27-16-3-17-28(19-18-27)26(31)15-13-24(29)23-11-6-21(2)7-12-23/h4-9,11-12H,3,10,13-19H2,1-2H3
InChIKeyRGJYEEWSUKSROZ-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.96
Rot. Bonds7

About 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione

1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione (PubChem CID 108546073) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
PubChem CID108546073
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)CCC(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N2O3/c1-20-4-8-22(9-5-20)10-14-25(30)27-16-3-17-28(19-18-27)26(31)15-13-24(29)23-11-6-21(2)7-12-23/h4-9,11-12H,3,10,13-19H2,1-2H3
InChIKeyRGJYEEWSUKSROZ-UHFFFAOYSA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-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-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545552
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546051
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108544711
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione (CID 108546073) is 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione is Cc1ccc(CCC(=O)N2CCCN(C(=O)CCC(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione?
The InChIKey is RGJYEEWSUKSROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-20-4-8-22(9-5-20)10-14-25(30)27-16-3-17-28(19-18-27)26(31)15-13-24(29)23-11-6-21(2)7-12-23/h4-9,11-12H,3,10,13-19H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione?
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione has a molecular weight of 420.55 g/mol, XLogP of 3.96, 7 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-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione is sourced from PubChem (CID 108546073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).