4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

C25H32N2O3 — CID 108546929

IUPAC4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCCOc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C25H32N2O3/c1-19-8-4-11-22(18-19)25(29)27-14-7-13-26(15-16-27)23(28)12-6-17-30-24-20(2)9-5-10-21(24)3/h4-5,8-11,18H,6-7,12-17H2,1-3H3
InChIKeyZIIPDFBOHYBMRR-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.15
Rot. Bonds6

About 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108546929) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108546929
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCCOc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C25H32N2O3/c1-19-8-4-11-22(18-19)25(29)27-14-7-13-26(15-16-27)23(28)12-6-17-30-24-20(2)9-5-10-21(24)3/h4-5,8-11,18H,6-7,12-17H2,1-3H3
InChIKeyZIIPDFBOHYBMRR-UHFFFAOYSA-N
XLogP4.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108534592
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 36629430
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 108546929) is 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is Cc1cccc(C(=O)N2CCCN(C(=O)CCCOc3c(C)cccc3C)CC2)c1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is ZIIPDFBOHYBMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19-8-4-11-22(18-19)25(29)27-14-7-13-26(15-16-27)23(28)12-6-17-30-24-20(2)9-5-10-21(24)3/h4-5,8-11,18H,6-7,12-17H2,1-3H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 408.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108546929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).